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ASINEX-ZINC02008743

 MMsINC code: MMs00260498
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)CCCNC(=O)c1ccccc1
InChI:   InChI=1/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.61054  SlogP: 1.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124066  Sterimol/B1: 2.37406  Sterimol/B2: 2.37626  Sterimol/B3: 3.34715
  Sterimol/B4: 4.78954  Sterimol/L: 15.5046 
 
 Surface and Volume Properties
  Accessible surface: 436.835  Positive charged surface: 260.85  Negative charged surface: 175.985  Volume: 199
  Hydrophobic surface: 292.962  Hydrophilic surface: 143.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00260499
ASINEX-ZINC02008743