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IFLAB-ZINC04279971

 MMsINC code: MMs02035855
Type: Neutral
Formula: C17H24N2O4
SMILES:   O1CCCC1CNC(CC(=O)Nc1ccccc1CC)C(O)=O
InChI:   InChI=1/C17H24N2O4/c1-2-12-6-3-4-8-14(12)19-16(20)10-15(17(21)22)18-11-13-7-5-9-23-13/h3-4,6,8,13,15,18H,2,5,7,9-11H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.60238  SlogP: 1.79937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048568  Sterimol/B1: 2.25472  Sterimol/B2: 3.95946  Sterimol/B3: 5.94088
  Sterimol/B4: 6.35903  Sterimol/L: 15.0906 
 
 Surface and Volume Properties
  Accessible surface: 594.422  Positive charged surface: 415.78  Negative charged surface: 178.641  Volume: 315.125
  Hydrophobic surface: 452.873  Hydrophilic surface: 141.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.