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CHEMBRIDGE-ZINC02882958

 MMsINC code: MMs00734658
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(C(C)C)c1ccccc1C[NH2+]C(CC)CO
InChI:   InChI=1/C14H23NO2/c1-4-13(10-16)15-9-12-7-5-6-8-14(12)17-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.13223  SlogP: 1.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123351  Sterimol/B1: 3.35474  Sterimol/B2: 4.44003  Sterimol/B3: 5.19015
  Sterimol/B4: 5.62777  Sterimol/L: 13.2659 
 
 Surface and Volume Properties
  Accessible surface: 498.959  Positive charged surface: 359.753  Negative charged surface: 139.206  Volume: 265.625
  Hydrophobic surface: 386.429  Hydrophilic surface: 112.53
 
 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:


MMs00734657
CHEMBRIDGE-ZINC02882958