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PUBCHEM-ZINC05700675

 MMsINC code: MMs03353111
Type: Ionized
Formula: C14H22NO3+
SMILES:   O(C)c1c(O)c2CC([NH2+]C)CCCc2cc1OC
InChI:   InChI=1/C14H21NO3/c1-15-10-6-4-5-9-7-12(17-2)14(18-3)13(16)11(9)8-10/h7,10,15-16H,4-6,8H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -1.80213  SlogP: 0.84994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635336  Sterimol/B1: 2.52758  Sterimol/B2: 2.82786  Sterimol/B3: 3.92694
  Sterimol/B4: 7.03588  Sterimol/L: 13.4402 
 
 Surface and Volume Properties
  Accessible surface: 483.125  Positive charged surface: 429.044  Negative charged surface: 54.0812  Volume: 258.75
  Hydrophobic surface: 394.483  Hydrophilic surface: 88.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03353110
PUBCHEM-ZINC05700675