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AURORAFEINCHEMIE-ZINC02422473

 MMsINC code: MMs00453354
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)C(NC(=O)NCCc1ccccc1)C
InChI:   InChI=1/C12H16N2O3/c1-9(11(15)16)14-12(17)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.75675  SlogP: 1.00137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451131  Sterimol/B1: 2.18404  Sterimol/B2: 2.74911  Sterimol/B3: 3.70228
  Sterimol/B4: 5.16172  Sterimol/L: 16.6218 
 
 Surface and Volume Properties
  Accessible surface: 487.718  Positive charged surface: 306.367  Negative charged surface: 181.351  Volume: 230
  Hydrophobic surface: 312.441  Hydrophilic surface: 175.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00453355
AURORAFEINCHEMIE-ZINC02422473