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NCID-ZINC05541312

 MMsINC code: MMs02471939
Type: Ionized
Formula: C18H24Cl2N3O5-
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C18H25Cl2N3O5/c19-7-9-23(10-8-20)13-3-1-12(2-4-13)11-14(21)17(26)22-15(18(27)28)5-6-16(24)25/h1-4,14-15H,5-11,21H2,(H,22,26)(H,24,25)(H,27,28)/p-1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.312 g/mol  logS: -3.31369  SlogP: -2.11163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675834  Sterimol/B1: 3.94091  Sterimol/B2: 4.38796  Sterimol/B3: 4.49707
  Sterimol/B4: 6.40906  Sterimol/L: 18.2543 
 
 Surface and Volume Properties
  Accessible surface: 702.746  Positive charged surface: 358.074  Negative charged surface: 344.672  Volume: 385.875
  Hydrophobic surface: 299.633  Hydrophilic surface: 403.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02471938
NCID-ZINC05541312