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CHEMDIV-ZINC01514198

 MMsINC code: MMs00867181
Type: Neutral
Formula: C17H23NO2
SMILES:   O=C(C)c1ccc(NC(=O)C2CCC(CC2)CC)cc1
InChI:   InChI=1/C17H23NO2/c1-3-13-4-6-15(7-5-13)17(20)18-16-10-8-14(9-11-16)12(2)19/h8-11,13,15H,3-7H2,1-2H3,(H,18,20)/t13-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -4.7842  SlogP: 4.0441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531165  Sterimol/B1: 2.09798  Sterimol/B2: 3.42286  Sterimol/B3: 4.28662
  Sterimol/B4: 5.18611  Sterimol/L: 17.7358 
 
 Surface and Volume Properties
  Accessible surface: 545.845  Positive charged surface: 362.634  Negative charged surface: 183.211  Volume: 286.25
  Hydrophobic surface: 446.958  Hydrophilic surface: 98.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.