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AURORAFEINCHEMIE-ZINC04088009

 MMsINC code: MMs00468289
Type: Ionized
Formula: C18H22N3O6-
SMILES:   O(C)c1ccc(N2CC(CC2=O)C(=O)NC(C(=O)NCCC(=O)[O-])C)cc1
InChI:   InChI=1/C18H23N3O6/c1-11(17(25)19-8-7-16(23)24)20-18(26)12-9-15(22)21(10-12)13-3-5-14(27-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,25)(H,20,26)(H,23,24)/p-1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.389 g/mol  logS: -2.12916  SlogP: -1.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334601  Sterimol/B1: 2.21762  Sterimol/B2: 3.7647  Sterimol/B3: 4.98431
  Sterimol/B4: 6.07048  Sterimol/L: 23.5142 
 
 Surface and Volume Properties
  Accessible surface: 664.055  Positive charged surface: 422.481  Negative charged surface: 241.574  Volume: 345.125
  Hydrophobic surface: 421.315  Hydrophilic surface: 242.74
 
 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:


MMs00468288
AURORAFEINCHEMIE-ZINC04088009