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PUBCHEM-ZINC03704376

 MMsINC code: MMs03050506
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH2+]CC(C1)C
InChI:   InChI=1/C14H21NO3/c1-9-5-11(15-8-9)10-6-12(16-2)14(18-4)13(7-10)17-3/h6-7,9,11,15H,5,8H2,1-4H3/p+1/t9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.00628  SlogP: 1.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097347  Sterimol/B1: 2.50962  Sterimol/B2: 4.31355  Sterimol/B3: 5.33685
  Sterimol/B4: 5.95376  Sterimol/L: 14.4067 
 
 Surface and Volume Properties
  Accessible surface: 514.558  Positive charged surface: 454.882  Negative charged surface: 59.6758  Volume: 263
  Hydrophobic surface: 436.561  Hydrophilic surface: 77.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03050505
PUBCHEM-ZINC03704376