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ENAMINE-ZINC03323348

 MMsINC code: MMs01371486
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0776 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: 0.0448362  Sterimol/B1: 2.44074  Sterimol/B2: 2.63391  Sterimol/B3: 4.62853
  Sterimol/B4: 5.18209  Sterimol/L: 18.048 
 
 Surface and Volume Properties
  Accessible surface: 584.387  Positive charged surface: 411.903  Negative charged surface: 172.484  Volume: 311
  Hydrophobic surface: 441.264  Hydrophilic surface: 143.123
 
 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


MMs01371487
ENAMINE-ZINC03323348