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PUBCHEM-ZINC06470881

 MMsINC code: MMs03751848
Type: Ionized
Formula: C21H25N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/C(C(=O)[O-])C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O6/c1-11(20(27)28)22-12(18-15(25)9-21(2,3)10-16(18)26)7-8-13-19-14(24)5-4-6-17(19)29-23-13/h11,18H,4-10H2,1-3H3,(H,27,28)/p-1/b22-12+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.439 g/mol  logS: -3.40018  SlogP: 1.27994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08869  Sterimol/B1: 2.56674  Sterimol/B2: 3.32887  Sterimol/B3: 4.93677
  Sterimol/B4: 9.21394  Sterimol/L: 15.7169 
 
 Surface and Volume Properties
  Accessible surface: 637.654  Positive charged surface: 381.587  Negative charged surface: 256.066  Volume: 375.625
  Hydrophobic surface: 408.341  Hydrophilic surface: 229.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03751846
PUBCHEM-ZINC06470881