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CHEMBRIDGE-ZINC02932058

 MMsINC code: MMs00742178
Type: Ionized
Formula: C14H24NO3+
SMILES:   O(CC[NH2+]CCCC)c1c(OC)cccc1OC
InChI:   InChI=1/C14H23NO3/c1-4-5-9-15-10-11-18-14-12(16-2)7-6-8-13(14)17-3/h6-8,15H,4-5,9-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -2.32277  SlogP: 1.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499152  Sterimol/B1: 2.5525  Sterimol/B2: 3.76057  Sterimol/B3: 4.0006
  Sterimol/B4: 5.55989  Sterimol/L: 15.6588 
 
 Surface and Volume Properties
  Accessible surface: 521.021  Positive charged surface: 436.437  Negative charged surface: 84.5831  Volume: 275
  Hydrophobic surface: 467.705  Hydrophilic surface: 53.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00742177
CHEMBRIDGE-ZINC02932058