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NCID-ZINC01733074

 MMsINC code: MMs02355630
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CNC(=O)Nc1ccccc1C
InChI:   InChI=1/C10H12N2O3/c1-7-4-2-3-5-8(7)12-10(15)11-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)(H2,11,12,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -1.5845  SlogP: 1.20112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175998  Sterimol/B1: 1.969  Sterimol/B2: 2.4794  Sterimol/B3: 2.66761
  Sterimol/B4: 6.79104  Sterimol/L: 14.3164 
 
 Surface and Volume Properties
  Accessible surface: 420.395  Positive charged surface: 258.571  Negative charged surface: 161.824  Volume: 193.5
  Hydrophobic surface: 257.486  Hydrophilic surface: 162.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02355631
NCID-ZINC01733074