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PUBCHEM-ZINC01995925

 MMsINC code: MMs02839075
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CNC1CCCCC1)C
InChI:   InChI=1/C16H24N2O2/c1-12(11-18-15-5-3-2-4-6-15)20-16(19)13-7-9-14(17)10-8-13/h7-10,12,15,18H,2-6,11,17H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -3.05278  SlogP: 2.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615826  Sterimol/B1: 2.20105  Sterimol/B2: 2.55275  Sterimol/B3: 4.30559
  Sterimol/B4: 8.40233  Sterimol/L: 16.2198 
 
 Surface and Volume Properties
  Accessible surface: 558.699  Positive charged surface: 398.26  Negative charged surface: 160.438  Volume: 288.5
  Hydrophobic surface: 437.826  Hydrophilic surface: 120.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02839076
PUBCHEM-ZINC01995925