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ENAMINE-ZINC00249923

 MMsINC code: MMs01227636
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN1CCC(CC1)C)c1cc(ccc1)C
InChI:   InChI=1/C16H25NO2/c1-13-6-8-17(9-7-13)11-15(18)12-19-16-5-3-4-14(2)10-16/h3-5,10,13,15,18H,6-9,11-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.8739  SlogP: 2.46662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03417  Sterimol/B1: 2.2258  Sterimol/B2: 3.37339  Sterimol/B3: 3.52471
  Sterimol/B4: 5.70702  Sterimol/L: 18.2695 
 
 Surface and Volume Properties
  Accessible surface: 554.526  Positive charged surface: 403.486  Negative charged surface: 151.039  Volume: 283.875
  Hydrophobic surface: 483.325  Hydrophilic surface: 71.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01227637
ENAMINE-ZINC00249923