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NCID-ZINC04721210
MMsINC code: MMs02396967
Type:
Neutral
Formula:
C
2
1
H
3
0
O
4
SMILES:
OC1(CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)CC1)C)C(=O)C
InChI:
InChI=1/C21H30O4/c1-12(22)21(25)9-6-16-18-15(5-8-20(16,21)3)19(2)7-4-14(23)10-13(19)11-17(18)24/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=133.532 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 346.467 g/mol
logS: -3.14467
SlogP: 2.8092
Reactive groups: 1
Topological Properties
Globularity: 0.132752
Sterimol/B1: 2.27614
Sterimol/B2: 3.59445
Sterimol/B3: 3.66623
Sterimol/B4: 6.46906
Sterimol/L: 14.8933
Surface and Volume Properties
Accessible surface: 524.704
Positive charged surface: 347.498
Negative charged surface: 177.206
Volume: 339.875
Hydrophobic surface: 365.205
Hydrophilic surface: 159.499
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 7
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.