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AURORAFEINCHEMIE-ZINC04237873

 MMsINC code: MMs00469034
Type: Ionized
Formula: C16H24NO4+
SMILES:   O(C)c1cc(ccc1OC)C1[NH2+]CCC1C(OC(C)C)=O
InChI:   InChI=1/C16H23NO4/c1-10(2)21-16(18)12-7-8-17-15(12)11-5-6-13(19-3)14(9-11)20-4/h5-6,9-10,12,15,17H,7-8H2,1-4H3/p+1/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.371 g/mol  logS: -2.37143  SlogP: 1.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365952  Sterimol/B1: 2.38603  Sterimol/B2: 3.38681  Sterimol/B3: 5.97535
  Sterimol/B4: 9.00717  Sterimol/L: 12.6355 
 
 Surface and Volume Properties
  Accessible surface: 538.495  Positive charged surface: 440.231  Negative charged surface: 98.2641  Volume: 297.625
  Hydrophobic surface: 419.893  Hydrophilic surface: 118.602
 
 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:


MMs00469033
AURORAFEINCHEMIE-ZINC04237873