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AURORAFEINCHEMIE-ZINC04000436

 MMsINC code: MMs00460639
Type: Ionized
Formula: C18H22N3O6-
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(=O)NC(C(=O)[O-])C)C)c(OC)cc1
InChI:   InChI=1/C18H23N3O6/c1-9(16(22)20-10(2)18(24)25)19-17(23)12-8-11-13(26-4)6-7-14(27-5)15(11)21(12)3/h6-10H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/p-1/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.389 g/mol  logS: -3.05188  SlogP: -0.0724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263924  Sterimol/B1: 2.44325  Sterimol/B2: 2.50958  Sterimol/B3: 4.61082
  Sterimol/B4: 9.08924  Sterimol/L: 18.7789 
 
 Surface and Volume Properties
  Accessible surface: 655.424  Positive charged surface: 450.968  Negative charged surface: 199.153  Volume: 349.625
  Hydrophobic surface: 460.409  Hydrophilic surface: 195.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00460638
AURORAFEINCHEMIE-ZINC04000436