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PUBCHEM-ZINC04097962

 MMsINC code: MMs03090722
Type: Ionized
Formula: C17H26NO3+
SMILES:   O(C)c1cc(ccc1OC)C12C([NH+](CC1)C)CC(O)CC2
InChI:   InChI=1/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/p+1/t13-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3036 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: 0.259547  Sterimol/B1: 2.28483  Sterimol/B2: 2.57095  Sterimol/B3: 6.68041
  Sterimol/B4: 7.14087  Sterimol/L: 13.7755 
 
 Surface and Volume Properties
  Accessible surface: 534.085  Positive charged surface: 463.872  Negative charged surface: 70.2128  Volume: 301
  Hydrophobic surface: 445.805  Hydrophilic surface: 88.28
 
 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:


MMs03090721
PUBCHEM-ZINC04097962