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OTAVA-ZINC05516157

 MMsINC code: MMs02599087
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(C)c(cc1C)C
InChI:   InChI=1/C16H17NO4S/c1-10-8-12(3)15(9-11(10)2)22(20,21)17-14-6-4-13(5-7-14)16(18)19/h4-9,17H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=62.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.12443  SlogP: 3.11086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237611  Sterimol/B1: 2.65672  Sterimol/B2: 2.97416  Sterimol/B3: 5.92506
  Sterimol/B4: 6.87463  Sterimol/L: 12.9548 
 
 Surface and Volume Properties
  Accessible surface: 527.438  Positive charged surface: 291.144  Negative charged surface: 236.294  Volume: 288.25
  Hydrophobic surface: 358.825  Hydrophilic surface: 168.613
 
 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


MMs02599088
OTAVA-ZINC05516157