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PUBCHEM-ZINC02163654

 MMsINC code: MMs02878159
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)c1ccccc1NC(=O)NCCCC
InChI:   InChI=1/C12H16N2O3/c1-2-3-8-13-12(17)14-10-7-5-4-6-9(10)11(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)(H2,13,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.44179  SlogP: 2.3064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166285  Sterimol/B1: 2.60405  Sterimol/B2: 2.90278  Sterimol/B3: 4.71349
  Sterimol/B4: 5.09467  Sterimol/L: 15.8535 
 
 Surface and Volume Properties
  Accessible surface: 480.191  Positive charged surface: 323.073  Negative charged surface: 157.118  Volume: 230.375
  Hydrophobic surface: 313.945  Hydrophilic surface: 166.246
 
 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


MMs02878160
PUBCHEM-ZINC02163654