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ENAMINE-ZINC03323346

 MMsINC code: MMs01371483
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(CC)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H29NO2/c1-6-13(2)18-11-15(19)12-20-16-9-7-14(8-10-16)17(3,4)5/h7-10,13,15,18-19H,6,11-12H2,1-5H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.87543  SlogP: 3.1119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501563  Sterimol/B1: 2.41464  Sterimol/B2: 2.8236  Sterimol/B3: 5.12765
  Sterimol/B4: 5.28531  Sterimol/L: 18.0562 
 
 Surface and Volume Properties
  Accessible surface: 591.494  Positive charged surface: 420.545  Negative charged surface: 170.948  Volume: 311.5
  Hydrophobic surface: 444.738  Hydrophilic surface: 146.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01371484
ENAMINE-ZINC03323346