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PUBCHEM-ZINC06067517

 MMsINC code: MMs03520467
Type: Neutral
Formula: C21H28O4
SMILES:   O1C2C3C(C4C(C2)(C1)C(CC4)C(=O)CO)CCC1=CC(=O)CCC13C
InChI:   InChI=1/C21H28O4/c1-20-7-6-13(23)8-12(20)2-3-14-15-4-5-16(17(24)10-22)21(15)9-18(19(14)20)25-11-21/h8,14-16,18-19,22H,2-7,9-11H2,1H3/t14-,15-,16+,18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.37405  SlogP: 2.6847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114165  Sterimol/B1: 2.04551  Sterimol/B2: 3.49911  Sterimol/B3: 5.37527
  Sterimol/B4: 5.66189  Sterimol/L: 15.2029 
 
 Surface and Volume Properties
  Accessible surface: 528.028  Positive charged surface: 369.562  Negative charged surface: 158.466  Volume: 330.75
  Hydrophobic surface: 380.94  Hydrophilic surface: 147.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.