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NCID-ZINC06017815

 MMsINC code: MMs02517211
Type: Ionized
Formula: C17H26NO3+
SMILES:   O(C)c1c(cccc1OC)C12CC([NH+](CC1O)C)CCC2
InChI:   InChI=1/C17H25NO3/c1-18-11-15(19)17(9-5-6-12(18)10-17)13-7-4-8-14(20-2)16(13)21-3/h4,7-8,12,15,19H,5-6,9-11H2,1-3H3/p+1/t12-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -2.04551  SlogP: 0.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150975  Sterimol/B1: 3.04523  Sterimol/B2: 4.33974  Sterimol/B3: 5.40457
  Sterimol/B4: 5.65515  Sterimol/L: 14.6024 
 
 Surface and Volume Properties
  Accessible surface: 508.575  Positive charged surface: 434.364  Negative charged surface: 74.211  Volume: 301.375
  Hydrophobic surface: 442.681  Hydrophilic surface: 65.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02517210
NCID-ZINC06017815