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NCID-ZINC04946314
MMsINC code: MMs02417985
Type:
Neutral
Formula:
C
2
2
H
2
8
O
4
SMILES:
O(C(=O)C)C1CC2(C(C1)C1C(CC2)c2c(cc(OC(=O)C)cc2)CC1)C
InChI:
InChI=1/C22H28O4/c1-13(23)25-16-5-7-18-15(10-16)4-6-20-19(18)8-9-22(3)12-17(11-21(20)22)26-14(2)24/h5,7,10,17,19-21H,4,6,8-9,11-12H2,1-3H3/t17-,19-,20+,21+,22-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=108.383 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 356.462 g/mol
logS: -6.17883
SlogP: 4.39967
Reactive groups: 0
Topological Properties
Globularity: 0.0690928
Sterimol/B1: 2.9317
Sterimol/B2: 3.25599
Sterimol/B3: 4.11694
Sterimol/B4: 6.14523
Sterimol/L: 19.2588
Surface and Volume Properties
Accessible surface: 613.567
Positive charged surface: 406.796
Negative charged surface: 206.771
Volume: 353.375
Hydrophobic surface: 514.331
Hydrophilic surface: 99.236
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.