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IFLAB-ZINC02701458

 MMsINC code: MMs01996230
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C10H11NO3/c1-7-2-4-8(5-3-7)11-9(12)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.93865  SlogP: 1.40822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233674  Sterimol/B1: 2.34184  Sterimol/B2: 2.88196  Sterimol/B3: 3.00581
  Sterimol/B4: 4.67001  Sterimol/L: 13.9144 
 
 Surface and Volume Properties
  Accessible surface: 406.823  Positive charged surface: 246.537  Negative charged surface: 160.286  Volume: 181.875
  Hydrophobic surface: 267.956  Hydrophilic surface: 138.867
 
 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


MMs01996231
IFLAB-ZINC02701458