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ENAMINE-ZINC05248865

 MMsINC code: MMs01601434
Type: Neutral
Formula: C14H22NO3+
SMILES:   O(C)c1c(OC)c2CC([NH3+])CCCc2cc1OC
InChI:   InChI=1/C14H21NO3/c1-16-12-7-9-5-4-6-10(15)8-11(9)13(17-2)14(12)18-3/h7,10H,4-6,8,15H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.13888  SlogP: 1.20164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13837  Sterimol/B1: 2.19821  Sterimol/B2: 3.40125  Sterimol/B3: 3.68623
  Sterimol/B4: 8.02659  Sterimol/L: 12.2543 
 
 Surface and Volume Properties
  Accessible surface: 489.659  Positive charged surface: 437.934  Negative charged surface: 51.7244  Volume: 260.75
  Hydrophobic surface: 407.565  Hydrophilic surface: 82.094
 
 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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Ions/Tautomers related molecules


MMs01601435
ENAMINE-ZINC05248865