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PUBCHEM-ZINC06071509

 MMsINC code: MMs03524329
Type: Neutral
Formula: C21H18O3
SMILES:   O1C2C1c1c(ccc3c4CCc5c4c(ccc5C)cc13)C(O)C2O
InChI:   InChI=1/C21H18O3/c1-9-2-3-10-8-15-12(13-6-4-11(9)16(10)13)5-7-14-17(15)20-21(24-20)19(23)18(14)22/h2-3,5,7-8,18-23H,4,6H2,1H3/t18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.372 g/mol  logS: -6.44272  SlogP: 3.43876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453719  Sterimol/B1: 3.64134  Sterimol/B2: 3.72509  Sterimol/B3: 4.28511
  Sterimol/B4: 5.24  Sterimol/L: 15.1699 
 
 Surface and Volume Properties
  Accessible surface: 528.757  Positive charged surface: 321.347  Negative charged surface: 185.864  Volume: 302.5
  Hydrophobic surface: 422.784  Hydrophilic surface: 105.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.