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PUBCHEM-ZINC00575984

 MMsINC code: MMs02708333
Type: Neutral
Formula: C19H25NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCC(CC1)c1ccccc1
InChI:   InChI=1/C19H25NO3/c21-18(16-8-4-5-9-17(16)19(22)23)20-12-10-15(11-13-20)14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.00505  SlogP: 3.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081487  Sterimol/B1: 3.20319  Sterimol/B2: 4.30959  Sterimol/B3: 4.79426
  Sterimol/B4: 5.11362  Sterimol/L: 15.8856 
 
 Surface and Volume Properties
  Accessible surface: 551.616  Positive charged surface: 383.116  Negative charged surface: 168.5  Volume: 314.125
  Hydrophobic surface: 461.279  Hydrophilic surface: 90.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02708334
PUBCHEM-ZINC00575984