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ENAMINE-ZINC03396114

 MMsINC code: MMs01417072
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(C(C)C)C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C17H29NO2/c1-11(2)15(6)18-9-16(19)10-20-17-13(4)8-7-12(3)14(17)5/h7-8,11,15-16,18-19H,9-10H2,1-6H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -2.85248  SlogP: 2.98566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468474  Sterimol/B1: 2.53149  Sterimol/B2: 2.67112  Sterimol/B3: 4.06869
  Sterimol/B4: 6.95557  Sterimol/L: 16.9985 
 
 Surface and Volume Properties
  Accessible surface: 576.356  Positive charged surface: 391.262  Negative charged surface: 185.094  Volume: 310
  Hydrophobic surface: 474.488  Hydrophilic surface: 101.868
 
 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


MMs01417073
ENAMINE-ZINC03396114