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AURORAFEINCHEMIE-ZINC06732236

 MMsINC code: MMs00480285
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3327 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: 0.122364  Sterimol/B1: 2.05522  Sterimol/B2: 3.2421  Sterimol/B3: 4.57015
  Sterimol/B4: 9.42666  Sterimol/L: 14.1006 
 
 Surface and Volume Properties
  Accessible surface: 524.976  Positive charged surface: 476.574  Negative charged surface: 48.4017  Volume: 272.25
  Hydrophobic surface: 445.429  Hydrophilic surface: 79.547
 
 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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MMs00480284
AURORAFEINCHEMIE-ZINC06732236