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NCID-ZINC05541303

 MMsINC code: MMs02471933
Type: Neutral
Formula: C18H25Cl2N3O5
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)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)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.32 g/mol  logS: -2.81718  SlogP: 1.27457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518555  Sterimol/B1: 3.56724  Sterimol/B2: 3.73994  Sterimol/B3: 5.28675
  Sterimol/B4: 5.53912  Sterimol/L: 18.0675 
 
 Surface and Volume Properties
  Accessible surface: 710.804  Positive charged surface: 380.96  Negative charged surface: 329.845  Volume: 382.875
  Hydrophobic surface: 292.707  Hydrophilic surface: 418.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02471934
NCID-ZINC05541303