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ASINEX-ZINC02765495

 MMsINC code: MMs00277728
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CCC)c1ccc(cc1)C(=O)CCN(CC)CC
InChI:   InChI=1/C16H25NO2/c1-4-13-19-15-9-7-14(8-10-15)16(18)11-12-17(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.70338  SlogP: 3.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356589  Sterimol/B1: 3.29424  Sterimol/B2: 3.37775  Sterimol/B3: 3.82237
  Sterimol/B4: 6.62409  Sterimol/L: 18.0789 
 
 Surface and Volume Properties
  Accessible surface: 570.103  Positive charged surface: 402.145  Negative charged surface: 167.958  Volume: 288.875
  Hydrophobic surface: 461.646  Hydrophilic surface: 108.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00277729
ASINEX-ZINC02765495