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NCID-ZINC01635893

 MMsINC code: MMs02279528
Type: Neutral
Formula: C12H14O4
SMILES:   Oc1cc(ccc1O)C1CC1C(OCC)=O
InChI:   InChI=1/C12H14O4/c1-2-16-12(15)9-6-8(9)7-3-4-10(13)11(14)5-7/h3-5,8-9,13-14H,2,6H2,1H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.41304  SlogP: 1.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661527  Sterimol/B1: 2.53129  Sterimol/B2: 3.71426  Sterimol/B3: 4.01847
  Sterimol/B4: 4.7465  Sterimol/L: 15.4642 
 
 Surface and Volume Properties
  Accessible surface: 459.288  Positive charged surface: 291.549  Negative charged surface: 167.739  Volume: 213.75
  Hydrophobic surface: 281.177  Hydrophilic surface: 178.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.