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OTAVA-ZINC01014172

 MMsINC code: MMs02558780
Type: Neutral
Formula: C21H23NO5S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C(OC(=O)C)c1ccccc1)C
InChI:   InChI=1/C21H23NO5S/c1-12-9-10-15-16(11-12)28-20(17(15)21(25)26-3)22-19(24)18(27-13(2)23)14-7-5-4-6-8-14/h4-8,12,18H,9-11H2,1-3H3,(H,22,24)/t12-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=91.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -5.72117  SlogP: 3.99784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104915  Sterimol/B1: 3.98379  Sterimol/B2: 4.48392  Sterimol/B3: 5.19197
  Sterimol/B4: 8.2162  Sterimol/L: 16.2222 
 
 Surface and Volume Properties
  Accessible surface: 676.915  Positive charged surface: 433.73  Negative charged surface: 243.185  Volume: 373.375
  Hydrophobic surface: 569.761  Hydrophilic surface: 107.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.