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PUBCHEM-ZINC06158911

 MMsINC code: MMs03569998
Type: Neutral
Formula: C21H28O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C=O)C
InChI:   InChI=1/C21H28O4/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/h3,12,15-18H,4-11H2,1-2H3/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)=112.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -2.89398  SlogP: 3.629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116585  Sterimol/B1: 3.12601  Sterimol/B2: 3.55084  Sterimol/B3: 5.10846
  Sterimol/B4: 5.2096  Sterimol/L: 16.4261 
 
 Surface and Volume Properties
  Accessible surface: 555.591  Positive charged surface: 372.161  Negative charged surface: 183.43  Volume: 335.625
  Hydrophobic surface: 414.982  Hydrophilic surface: 140.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.