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AURORAFEINCHEMIE-ZINC06732235

 MMsINC code: MMs00480283
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1[NH2+]CCCNC1
InChI:   InChI=1/C14H22N2O3/c1-17-12-7-10(8-13(18-2)14(12)19-3)11-9-15-5-4-6-16-11/h7-8,11,15-16H,4-6,9H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -1.36968  SlogP: 0.4057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106437  Sterimol/B1: 2.20885  Sterimol/B2: 3.53418  Sterimol/B3: 3.96868
  Sterimol/B4: 9.51049  Sterimol/L: 14.3579 
 
 Surface and Volume Properties
  Accessible surface: 521.541  Positive charged surface: 474.843  Negative charged surface: 46.6982  Volume: 274.25
  Hydrophobic surface: 446.865  Hydrophilic surface: 74.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00480282
AURORAFEINCHEMIE-ZINC06732235