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PUBCHEM-ZINC05228681
MMsINC code: MMs03225889
Type:
Neutral
Formula:
C
2
1
H
3
0
O
3
SMILES:
OC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:
InChI=1/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16+,17-,19+,20-,21+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=121.759 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 330.468 g/mol
logS: -4.67734
SlogP: 3.6943
Reactive groups: 1
Topological Properties
Globularity: 0.151516
Sterimol/B1: 2.99015
Sterimol/B2: 3.20164
Sterimol/B3: 4.80402
Sterimol/B4: 5.51601
Sterimol/L: 15.0806
Surface and Volume Properties
Accessible surface: 528.724
Positive charged surface: 359.301
Negative charged surface: 169.423
Volume: 333
Hydrophobic surface: 393.722
Hydrophilic surface: 135.002
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
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.