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ENAMINE-ZINC00246932

 MMsINC code: MMs01227587
Type: Neutral
Formula: C17H29NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1cc(C)c(cc1)C(C)C
InChI:   InChI=1/C17H29NO2/c1-12(2)16-8-7-15(9-13(16)3)20-11-14(19)10-18-17(4,5)6/h7-9,12,14,18-19H,10-11H2,1-6H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.424 g/mol  logS: -3.95957  SlogP: 3.24622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045531  Sterimol/B1: 2.3799  Sterimol/B2: 3.43855  Sterimol/B3: 3.94772
  Sterimol/B4: 6.0341  Sterimol/L: 17.5901 
 
 Surface and Volume Properties
  Accessible surface: 587.974  Positive charged surface: 407.632  Negative charged surface: 180.342  Volume: 310.25
  Hydrophobic surface: 434.354  Hydrophilic surface: 153.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01227588
ENAMINE-ZINC00246932