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FDA-ZINC03831058
MMsINC code: MMs01726962
Type:
Neutral
Formula:
C
2
0
H
2
8
O
2
SMILES:
OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C)C
InChI:
InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17-,18+,19+,20+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=111.82 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 300.442 g/mol
logS: -5.21341
SlogP: 4.0453
Reactive groups: 1
Topological Properties
Globularity: 0.201598
Sterimol/B1: 1.9822
Sterimol/B2: 3.52729
Sterimol/B3: 5.04189
Sterimol/B4: 5.74863
Sterimol/L: 14.0402
Surface and Volume Properties
Accessible surface: 496.719
Positive charged surface: 330.267
Negative charged surface: 166.452
Volume: 309.5
Hydrophobic surface: 357.553
Hydrophilic surface: 139.166
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 6
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.