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ASINEX-ZINC04155987

 MMsINC code: MMs00311401
Type: Neutral
Formula: C12H15NO4
SMILES:   O=C1N(CC(OC)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C12H15NO4/c1-17-8(14)5-13-11(15)9-6-2-3-7(4-6)10(9)12(13)16/h6-7,9-10H,2-5H2,1H3/t6-,7+,9-,10+

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Potential Energy
Epot(MMFF94)=57.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.1104  SlogP: 0.1905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187148  Sterimol/B1: 2.81586  Sterimol/B2: 3.97747  Sterimol/B3: 4.01199
  Sterimol/B4: 4.69389  Sterimol/L: 12.6139 
 
 Surface and Volume Properties
  Accessible surface: 414.236  Positive charged surface: 309.864  Negative charged surface: 104.372  Volume: 211.375
  Hydrophobic surface: 313.459  Hydrophilic surface: 100.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.