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NCID-ZINC05649078
MMsINC code: MMs02483376
Type:
Neutral
Formula:
C
2
9
H
4
2
N
2
O
5
SMILES:
O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CN2CCCCC2)(CCCC3(C)C)
C1=O
InChI:
InChI=1/C29H42N2O5/c1-17(2)18-15-19-21(24(35-6)23(18)34-5)29-12-10-11-28(3,4)26(29)25(36-27(29)33)22(19)30-20(32)16-31-13-8-7-9-14-31/h15,17,22,25-26H,7-14,16H2,1-6H3,(H,30,32)/t22-,25-,26-,29+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=183.134 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 498.664 g/mol
logS: -6.65431
SlogP: 4.569
Reactive groups: 0
Topological Properties
Globularity: 0.159318
Sterimol/B1: 3.73388
Sterimol/B2: 4.88762
Sterimol/B3: 4.91967
Sterimol/B4: 8.57861
Sterimol/L: 16.7286
Surface and Volume Properties
Accessible surface: 715.096
Positive charged surface: 565.756
Negative charged surface: 149.34
Volume: 494.125
Hydrophobic surface: 580.472
Hydrophilic surface: 134.624
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs02483377
NCID-ZINC05649078