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CHEMBRIDGE-ZINC02822534

 MMsINC code: MMs00719340
Type: Ionized
Formula: C17H28NO3+
SMILES:   O(CCC[NH+]1CC(CCC1)C)c1c(OC)cccc1OC
InChI:   InChI=1/C17H27NO3/c1-14-7-5-10-18(13-14)11-6-12-21-17-15(19-2)8-4-9-16(17)20-3/h4,8-9,14H,5-7,10-13H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.56721  SlogP: 1.7875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450828  Sterimol/B1: 2.42034  Sterimol/B2: 4.45529  Sterimol/B3: 4.52271
  Sterimol/B4: 7.18117  Sterimol/L: 17.0756 
 
 Surface and Volume Properties
  Accessible surface: 604.113  Positive charged surface: 510.723  Negative charged surface: 93.3895  Volume: 315.625
  Hydrophobic surface: 552.121  Hydrophilic surface: 51.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00719339
CHEMBRIDGE-ZINC02822534