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NCID-ZINC01689156

 MMsINC code: MMs02321714
Type: Neutral
Formula: C9H10O4
SMILES:   O(CC(O)=O)c1cc(ccc1)CO
InChI:   InChI=1/C9H10O4/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.20212  SlogP: 0.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251086  Sterimol/B1: 2.35756  Sterimol/B2: 2.56151  Sterimol/B3: 2.79006
  Sterimol/B4: 5.74834  Sterimol/L: 13.1455 
 
 Surface and Volume Properties
  Accessible surface: 384.89  Positive charged surface: 239.266  Negative charged surface: 145.624  Volume: 166.875
  Hydrophobic surface: 211.272  Hydrophilic surface: 173.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02321715
NCID-ZINC01689156