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CHEMBRIDGE-ZINC04867641

 MMsINC code: MMs00805965
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCCC1)c1ccccc1C
InChI:   InChI=1/C16H25NO2/c1-13-7-5-6-10-16(13)19-12-15(18)11-17-14-8-3-2-4-9-14/h5-7,10,14-15,17-18H,2-4,8-9,11-12H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.60688  SlogP: 1.63082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402194  Sterimol/B1: 2.0032  Sterimol/B2: 2.74503  Sterimol/B3: 3.98173
  Sterimol/B4: 6.73607  Sterimol/L: 17.5712 
 
 Surface and Volume Properties
  Accessible surface: 555.103  Positive charged surface: 414.863  Negative charged surface: 140.24  Volume: 286.875
  Hydrophobic surface: 505.506  Hydrophilic surface: 49.597
 
 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:


MMs00805964
CHEMBRIDGE-ZINC04867641