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IBS-ZINC04042896

 MMsINC code: MMs01877240
Type: Ionized
Formula: C20H25N2O5-
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCCCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,23H,4-7,12H2,1-3H3,(H,24,25)/p-1/b17-13+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -2.77299  SlogP: 1.4428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133402  Sterimol/B1: 2.26889  Sterimol/B2: 2.90909  Sterimol/B3: 5.70274
  Sterimol/B4: 11.2434  Sterimol/L: 16.5042 
 
 Surface and Volume Properties
  Accessible surface: 662.279  Positive charged surface: 436.046  Negative charged surface: 226.234  Volume: 364.25
  Hydrophobic surface: 460.031  Hydrophilic surface: 202.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01877233
IBS-ZINC04042896