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AURORAFEINCHEMIE-ZINC04000346

 MMsINC code: MMs00460584
Type: Ionized
Formula: C18H23N2O5-
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(CC)C)C(=O)[O-])c(OC)cc1
InChI:   InChI=1/C18H24N2O5/c1-6-10(2)15(18(22)23)19-17(21)12-9-11-13(24-4)7-8-14(25-5)16(11)20(12)3/h7-10,15H,6H2,1-5H3,(H,19,21)(H,22,23)/p-1/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.391 g/mol  logS: -3.47086  SlogP: 1.4491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101853  Sterimol/B1: 2.38008  Sterimol/B2: 5.04625  Sterimol/B3: 6.76182
  Sterimol/B4: 7.19136  Sterimol/L: 15.3846 
 
 Surface and Volume Properties
  Accessible surface: 605.993  Positive charged surface: 419.68  Negative charged surface: 180.355  Volume: 338.375
  Hydrophobic surface: 448.425  Hydrophilic surface: 157.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00460583
AURORAFEINCHEMIE-ZINC04000346