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ASINEX-ZINC00064563

 MMsINC code: MMs00067797
Type: Neutral
Formula: C15H23NO3
SMILES:   O1CCN(CC1)CC(O)COc1cc(cc(c1)C)C
InChI:   InChI=1/C15H23NO3/c1-12-7-13(2)9-15(8-12)19-11-14(17)10-16-3-5-18-6-4-16/h7-9,14,17H,3-6,10-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.36993  SlogP: 1.37534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414583  Sterimol/B1: 2.11656  Sterimol/B2: 2.95459  Sterimol/B3: 4.05849
  Sterimol/B4: 7.20271  Sterimol/L: 16.467 
 
 Surface and Volume Properties
  Accessible surface: 541.475  Positive charged surface: 409.365  Negative charged surface: 132.111  Volume: 275
  Hydrophobic surface: 479.234  Hydrophilic surface: 62.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00067798
ASINEX-ZINC00064563