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NCID-ZINC05811517

 MMsINC code: MMs02500869
Type: Neutral
Formula: C13H14O3
SMILES:   O1c2c(CC1\C=C\C=C\C)cc(O)cc2O
InChI:   InChI=1/C13H14O3/c1-2-3-4-5-11-7-9-6-10(14)8-12(15)13(9)16-11/h2-6,8,11,14-15H,7H2,1H3/b3-2+,5-4+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -2.85458  SlogP: 2.53357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034237  Sterimol/B1: 2.52718  Sterimol/B2: 3.34401  Sterimol/B3: 3.9584
  Sterimol/B4: 4.49766  Sterimol/L: 16.1365 
 
 Surface and Volume Properties
  Accessible surface: 467.989  Positive charged surface: 294.494  Negative charged surface: 173.495  Volume: 218.375
  Hydrophobic surface: 329.451  Hydrophilic surface: 138.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.