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ASINEX-ZINC03164279

 MMsINC code: MMs00287545
Type: Ionized
Formula: C10H7O3-
SMILES:   O(CC#C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H8O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.163 g/mol  logS: -2.58376  SlogP: 0.062108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00889575  Sterimol/B1: 2.38027  Sterimol/B2: 2.38219  Sterimol/B3: 3.51437
  Sterimol/B4: 3.98555  Sterimol/L: 14.0582 
 
 Surface and Volume Properties
  Accessible surface: 378.485  Positive charged surface: 157.504  Negative charged surface: 220.982  Volume: 169.5
  Hydrophobic surface: 252.64  Hydrophilic surface: 125.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00287544
ASINEX-ZINC03164279