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PUBCHEM-ZINC02009812

 MMsINC code: MMs02848435
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CNC(=O)C
InChI:   InChI=1/C15H24N2O3/c1-11(2)16-9-14(19)10-20-15-6-4-13(5-7-15)8-17-12(3)18/h4-7,11,14,16,19H,8-10H2,1-3H3,(H,17,18)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.80757  SlogP: 1.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350665  Sterimol/B1: 2.99474  Sterimol/B2: 3.85698  Sterimol/B3: 4.19389
  Sterimol/B4: 4.49902  Sterimol/L: 19.8626 
 
 Surface and Volume Properties
  Accessible surface: 595.275  Positive charged surface: 408.984  Negative charged surface: 186.291  Volume: 291.5
  Hydrophobic surface: 428.103  Hydrophilic surface: 167.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02848436
PUBCHEM-ZINC02009812