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ASINEX-ZINC00076180

 MMsINC code: MMs00070140
Type: Neutral
Formula: C15H15NO5
SMILES:   OC12C(C(OCC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C15H15NO5/c1-3-21-13(18)11-8(2)16-15(20)10-7-5-4-6-9(10)12(17)14(11,15)19/h4-7,16,19-20H,3H2,1-2H3/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=78.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -2.70255  SlogP: 0.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129483  Sterimol/B1: 2.91719  Sterimol/B2: 3.82978  Sterimol/B3: 3.99398
  Sterimol/B4: 7.31064  Sterimol/L: 14.2684 
 
 Surface and Volume Properties
  Accessible surface: 486.219  Positive charged surface: 297.395  Negative charged surface: 188.823  Volume: 258.125
  Hydrophobic surface: 328.336  Hydrophilic surface: 157.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.