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NCID-ZINC04778102

 MMsINC code: MMs02405297
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(C4(CC(C)C(=O)C=C4CC3)C)C(O)CC12C)C
InChI:   InChI=1/C21H32O3/c1-12-10-19(2)13(9-16(12)22)5-6-14-15-7-8-21(4,24)20(15,3)11-17(23)18(14)19/h9,12,14-15,17-18,23-24H,5-8,10-11H2,1-4H3/t12-,14+,15+,17+,18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -3.33494  SlogP: 3.4861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142012  Sterimol/B1: 2.42376  Sterimol/B2: 3.20368  Sterimol/B3: 4.31221
  Sterimol/B4: 6.79318  Sterimol/L: 14.5243 
 
 Surface and Volume Properties
  Accessible surface: 525.885  Positive charged surface: 377.926  Negative charged surface: 147.959  Volume: 336
  Hydrophobic surface: 374.759  Hydrophilic surface: 151.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.