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PUBCHEM-ZINC05766819

 MMsINC code: MMs03379813
Type: Neutral
Formula: C14H15N3O5
SMILES:   OC1c2n(c3c(c2COC(=O)N)C(=O)C=C(C)C3=O)CC1N
InChI:   InChI=1/C14H15N3O5/c1-5-2-8(18)9-6(4-22-14(16)21)10-13(20)7(15)3-17(10)11(9)12(5)19/h2,7,13,20H,3-4,15H2,1H3,(H2,16,21)/t7-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.29 g/mol  logS: -1.24954  SlogP: 0.4113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103111  Sterimol/B1: 3.02671  Sterimol/B2: 3.71452  Sterimol/B3: 4.62427
  Sterimol/B4: 6.21735  Sterimol/L: 12.9282 
 
 Surface and Volume Properties
  Accessible surface: 514.025  Positive charged surface: 339.489  Negative charged surface: 174.536  Volume: 267.375
  Hydrophobic surface: 222.102  Hydrophilic surface: 291.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03379814
PUBCHEM-ZINC05766819