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CHEMBRIDGE-ZINC04195214

 MMsINC code: MMs00765607
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1cc(ccc1C)C
InChI:   InChI=1/C18H29NO2/c1-13-8-9-14(2)18(10-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/p+1/t15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.14918  SlogP: 1.88894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758655  Sterimol/B1: 2.10257  Sterimol/B2: 3.82894  Sterimol/B3: 4.10309
  Sterimol/B4: 7.4726  Sterimol/L: 16.4332 
 
 Surface and Volume Properties
  Accessible surface: 586.403  Positive charged surface: 430.676  Negative charged surface: 155.727  Volume: 322.25
  Hydrophobic surface: 521.79  Hydrophilic surface: 64.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00765606
CHEMBRIDGE-ZINC04195214