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PUBCHEM-ZINC06118564

 MMsINC code: MMs03547569
Type: Neutral
Formula: C18H14O3
SMILES:   O1C2C1c1c(ccc3c1ccc1c3cccc1)C(O)C2O
InChI:   InChI=1/C18H14O3/c19-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.307 g/mol  logS: -5.123  SlogP: 3.0318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385347  Sterimol/B1: 3.0997  Sterimol/B2: 3.66091  Sterimol/B3: 4.39241
  Sterimol/B4: 4.51538  Sterimol/L: 14.8316 
 
 Surface and Volume Properties
  Accessible surface: 474.996  Positive charged surface: 256.225  Negative charged surface: 196.628  Volume: 259.75
  Hydrophobic surface: 368.433  Hydrophilic surface: 106.563
 
 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.