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IFLAB-ZINC02705391

 MMsINC code: MMs01996753
Type: Ionized
Formula: C21H20N3O6-
SMILES:   O=C1N(C)C(=O)N(C=2NC(C)=C(C(OCC=C)=O)C(C1=2)c1ccc(cc1)C(=O)[
O-])C
InChI:   InChI=1/C21H21N3O6/c1-5-10-30-20(28)14-11(2)22-17-16(18(25)24(4)21(29)23(17)3)15(14)12-6-8-13(9-7-12)19(26)27/h5-9,15,22H,1,10H2,2-4H3,(H,26,27)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=16.2234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.406 g/mol  logS: -3.9077  SlogP: 0.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186922  Sterimol/B1: 2.25698  Sterimol/B2: 4.29319  Sterimol/B3: 4.91882
  Sterimol/B4: 10.7086  Sterimol/L: 15.1832 
 
 Surface and Volume Properties
  Accessible surface: 644.503  Positive charged surface: 410.633  Negative charged surface: 233.87  Volume: 373.625
  Hydrophobic surface: 407.093  Hydrophilic surface: 237.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01996752
IFLAB-ZINC02705391