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AURORAFEINCHEMIE-ZINC05215473

 MMsINC code: MMs00472909
Type: Neutral
Formula: C15H22N2O3
SMILES:   OC(=O)C(NC(=O)NC(C)c1ccccc1)C(CC)C
InChI:   InChI=1/C15H22N2O3/c1-4-10(2)13(14(18)19)17-15(20)16-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t10-,11+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -2.94125  SlogP: 2.6416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0936283  Sterimol/B1: 2.41539  Sterimol/B2: 2.94634  Sterimol/B3: 4.38871
  Sterimol/B4: 7.62904  Sterimol/L: 14.5135 
 
 Surface and Volume Properties
  Accessible surface: 541.187  Positive charged surface: 335.793  Negative charged surface: 205.394  Volume: 281.375
  Hydrophobic surface: 366.496  Hydrophilic surface: 174.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00472910
AURORAFEINCHEMIE-ZINC05215473