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MAYBRIDGE-ZINC00132712

 MMsINC code: MMs02137662
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)c1c(cccc1NC(=O)C)C
InChI:   InChI=1/C10H11NO3/c1-6-4-3-5-8(11-7(2)12)9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -2.03765  SlogP: 1.65162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451651  Sterimol/B1: 2.72649  Sterimol/B2: 3.00974  Sterimol/B3: 4.30974
  Sterimol/B4: 5.48458  Sterimol/L: 11.8797 
 
 Surface and Volume Properties
  Accessible surface: 392.732  Positive charged surface: 222.151  Negative charged surface: 170.581  Volume: 180.125
  Hydrophobic surface: 269.189  Hydrophilic surface: 123.543
 
 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


MMs02137663
MAYBRIDGE-ZINC00132712