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ENAMINE-ZINC02624971

 MMsINC code: MMs01258052
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(CC(O)C[NH2+]CC)c1c(C)c(ccc1C)C
InChI:   InChI=1/C14H23NO2/c1-5-15-8-13(16)9-17-14-11(3)7-6-10(2)12(14)4/h6-7,13,15-16H,5,8-9H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.09734  SlogP: 0.93486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497226  Sterimol/B1: 2.98482  Sterimol/B2: 2.99955  Sterimol/B3: 4.12435
  Sterimol/B4: 5.32216  Sterimol/L: 16.1866 
 
 Surface and Volume Properties
  Accessible surface: 512.418  Positive charged surface: 373.439  Negative charged surface: 138.979  Volume: 264.5
  Hydrophobic surface: 427.01  Hydrophilic surface: 85.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01258051
ENAMINE-ZINC02624971