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NCID-ZINC04758153
MMsINC code: MMs02400491
Type:
Neutral
Formula:
C
2
4
H
3
8
O
5
SMILES:
OC1CC2CCC3C4CCC(C(=O)CC(O)C(OC)=O)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C24H38O5/c1-23-10-8-15(25)12-14(23)4-5-16-17-6-7-19(24(17,2)11-9-18(16)23)20(26)13-21(27)22(28)29-3/h14-19,21,25,27H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,21-,23-,24-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=140.479 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 406.563 g/mol
logS: -6.28414
SlogP: 3.4993
Reactive groups: 1
Topological Properties
Globularity: 0.0716465
Sterimol/B1: 2.54412
Sterimol/B2: 4.18026
Sterimol/B3: 5.06873
Sterimol/B4: 6.27348
Sterimol/L: 18.8293
Surface and Volume Properties
Accessible surface: 642.893
Positive charged surface: 486.322
Negative charged surface: 156.571
Volume: 401.75
Hydrophobic surface: 476.296
Hydrophilic surface: 166.597
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 9
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.