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OTAVA-ZINC05034870

 MMsINC code: MMs02588909
Type: Neutral
Formula: C13H13NO5S
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)\C=C/C(O)=O
InChI:   InChI=1/C13H13NO5S/c1-19-13(18)11-7-3-2-4-8(7)20-12(11)14-9(15)5-6-10(16)17/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)/b6-5-

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Potential Energy
Epot(MMFF94)=93.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.315 g/mol  logS: -3.00896  SlogP: 1.60264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435204  Sterimol/B1: 1.969  Sterimol/B2: 2.47361  Sterimol/B3: 3.82607
  Sterimol/B4: 9.0946  Sterimol/L: 14.4318 
 
 Surface and Volume Properties
  Accessible surface: 516.103  Positive charged surface: 332.805  Negative charged surface: 183.298  Volume: 254.25
  Hydrophobic surface: 362.656  Hydrophilic surface: 153.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.