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AURORAFEINCHEMIE-ZINC04085079

 MMsINC code: MMs00467982
Type: Neutral
Formula: C13H16N2O3
SMILES:   OC(=O)CCNC(=O)C1NCc2c(C1)cccc2
InChI:   InChI=1/C13H16N2O3/c16-12(17)5-6-14-13(18)11-7-9-3-1-2-4-10(9)8-15-11/h1-4,11,15H,5-8H2,(H,14,18)(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.35958  SlogP: 0.55817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340938  Sterimol/B1: 2.43679  Sterimol/B2: 3.07895  Sterimol/B3: 3.13153
  Sterimol/B4: 6.02256  Sterimol/L: 16.6747 
 
 Surface and Volume Properties
  Accessible surface: 485.208  Positive charged surface: 313.213  Negative charged surface: 171.995  Volume: 236.875
  Hydrophobic surface: 312.748  Hydrophilic surface: 172.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00467983
AURORAFEINCHEMIE-ZINC04085079