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ASINEX-ZINC00282598

 MMsINC code: MMs00107702
Type: Ionized
Formula: C14H13O4-
SMILES:   o1ccc(COc2cc(C)c(cc2)C)c1C(=O)[O-]
InChI:   InChI=1/C14H14O4/c1-9-3-4-12(7-10(9)2)18-8-11-5-6-17-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.254 g/mol  logS: -4.13242  SlogP: 2.10534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116754  Sterimol/B1: 2.38509  Sterimol/B2: 2.38828  Sterimol/B3: 3.33946
  Sterimol/B4: 5.35165  Sterimol/L: 14.3658 
 
 Surface and Volume Properties
  Accessible surface: 469.788  Positive charged surface: 229.985  Negative charged surface: 239.803  Volume: 236.5
  Hydrophobic surface: 369.125  Hydrophilic surface: 100.663
 
 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:


MMs00107701
ASINEX-ZINC00282598