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PUBCHEM-ZINC03677433

 MMsINC code: MMs03039439
Type: Neutral
Formula: C16H21NO2
SMILES:   OC(=O)C(N)(C1CC1)c1ccc(cc1)C1CCCC1
InChI:   InChI=1/C16H21NO2/c17-16(15(18)19,14-9-10-14)13-7-5-12(6-8-13)11-3-1-2-4-11/h5-8,11,14H,1-4,9-10,17H2,(H,18,19)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -4.10711  SlogP: 3.3043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109473  Sterimol/B1: 2.2462  Sterimol/B2: 3.4548  Sterimol/B3: 5.17525
  Sterimol/B4: 5.83558  Sterimol/L: 13.7618 
 
 Surface and Volume Properties
  Accessible surface: 493.924  Positive charged surface: 335.436  Negative charged surface: 158.488  Volume: 266.75
  Hydrophobic surface: 348.152  Hydrophilic surface: 145.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03039440
PUBCHEM-ZINC03677433