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PUBCHEM-ZINC02035130

 MMsINC code: MMs02860878
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC[NH+](C(C)C)C(C)C)c1ccc(cc1)C(=O)CCC
InChI:   InChI=1/C18H29NO2/c1-6-7-18(20)16-8-10-17(11-9-16)21-13-12-19(14(2)3)15(4)5/h8-11,14-15H,6-7,12-13H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.64686  SlogP: 2.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650024  Sterimol/B1: 3.4531  Sterimol/B2: 3.71354  Sterimol/B3: 4.71093
  Sterimol/B4: 5.35782  Sterimol/L: 18.7172 
 
 Surface and Volume Properties
  Accessible surface: 603.135  Positive charged surface: 428.302  Negative charged surface: 174.833  Volume: 330.5
  Hydrophobic surface: 478.694  Hydrophilic surface: 124.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02860877
PUBCHEM-ZINC02035130