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CHEMBRIDGE-ZINC03683158

 MMsINC code: MMs00754260
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C14H23NO2/c1-10(2)15-8-13(16)9-17-14-6-11(3)5-12(4)7-14/h5-7,10,13,15-16H,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)=43.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.57753  SlogP: 1.01494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346532  Sterimol/B1: 2.13788  Sterimol/B2: 3.12561  Sterimol/B3: 3.56781
  Sterimol/B4: 7.29208  Sterimol/L: 16.7236 
 
 Surface and Volume Properties
  Accessible surface: 536.025  Positive charged surface: 392.62  Negative charged surface: 143.406  Volume: 265.625
  Hydrophobic surface: 440.49  Hydrophilic surface: 95.535
 
 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:


MMs00754259
CHEMBRIDGE-ZINC03683158