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ENAMINE-ZINC05030951

 MMsINC code: MMs01577530
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC(O)CN1CC(CCC1)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H31NO2/c1-14(2)18-8-7-15(3)10-19(18)22-13-17(21)12-20-9-5-6-16(4)11-20/h7-8,10,14,16-17,21H,5-6,9,11-13H2,1-4H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -3.75136  SlogP: 3.59002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065281  Sterimol/B1: 2.00706  Sterimol/B2: 3.05979  Sterimol/B3: 4.65978
  Sterimol/B4: 8.967  Sterimol/L: 16.3241 
 
 Surface and Volume Properties
  Accessible surface: 623.953  Positive charged surface: 466.504  Negative charged surface: 157.449  Volume: 335.5
  Hydrophobic surface: 520.825  Hydrophilic surface: 103.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01577531
ENAMINE-ZINC05030951