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MAYBRIDGE-ZINC00155885

 MMsINC code: MMs02142986
Type: Neutral
Formula: C16H21NO3
SMILES:   OC(=O)CC(CC(=O)N1CCCc2c1cccc2)(C)C
InChI:   InChI=1/C16H21NO3/c1-16(2,11-15(19)20)10-14(18)17-9-5-7-12-6-3-4-8-13(12)17/h3-4,6,8H,5,7,9-11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.85851  SlogP: 2.85677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622214  Sterimol/B1: 2.23841  Sterimol/B2: 4.45977  Sterimol/B3: 4.92397
  Sterimol/B4: 5.61526  Sterimol/L: 15.4199 
 
 Surface and Volume Properties
  Accessible surface: 494.734  Positive charged surface: 331.912  Negative charged surface: 162.822  Volume: 271.5
  Hydrophobic surface: 374.319  Hydrophilic surface: 120.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02142987
MAYBRIDGE-ZINC00155885