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NCID-ZINC04743090

 MMsINC code: MMs02399375
Type: Neutral
Formula: C21H30O3
SMILES:   OC1CC2C(C3CCC(C(=O)C)C13C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.04404  SlogP: 3.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137301  Sterimol/B1: 2.20735  Sterimol/B2: 3.57783  Sterimol/B3: 4.14857
  Sterimol/B4: 6.43597  Sterimol/L: 15.0966 
 
 Surface and Volume Properties
  Accessible surface: 525.39  Positive charged surface: 352.566  Negative charged surface: 172.824  Volume: 332.125
  Hydrophobic surface: 391.704  Hydrophilic surface: 133.686
 
 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.