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NCID-ZINC05385327

 MMsINC code: MMs02457296
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C12H13NO3/c14-11(12(15)16)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.42771  SlogP: 1.36027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081659  Sterimol/B1: 2.4274  Sterimol/B2: 3.04152  Sterimol/B3: 3.37957
  Sterimol/B4: 7.3106  Sterimol/L: 12.2278 
 
 Surface and Volume Properties
  Accessible surface: 414.719  Positive charged surface: 246.325  Negative charged surface: 168.394  Volume: 204.375
  Hydrophobic surface: 272.64  Hydrophilic surface: 142.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02457297
NCID-ZINC05385327