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NCID-ZINC04804640

 MMsINC code: MMs02408780
Type: Neutral
Formula: C21H30O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C21H30O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18,22H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -2.65889  SlogP: 3.4224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930679  Sterimol/B1: 3.63982  Sterimol/B2: 3.72215  Sterimol/B3: 4.19502
  Sterimol/B4: 4.65408  Sterimol/L: 16.9319 
 
 Surface and Volume Properties
  Accessible surface: 560.646  Positive charged surface: 394.712  Negative charged surface: 165.934  Volume: 340.5
  Hydrophobic surface: 426.44  Hydrophilic surface: 134.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.