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COMGENEX-ZINC04977078

 MMsINC code: MMs01172036
Type: Neutral
Formula: C11H18NO3S-
SMILES:   S1CC(N(C(=O)CC)C1CC(C)C)C(=O)[O-]
InChI:   InChI=1/C11H19NO3S/c1-4-9(13)12-8(11(14)15)6-16-10(12)5-7(2)3/h7-8,10H,4-6H2,1-3H3,(H,14,15)/p-1/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=26.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -2.70341  SlogP: 0.4625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182749  Sterimol/B1: 2.06311  Sterimol/B2: 3.71743  Sterimol/B3: 3.90815
  Sterimol/B4: 7.55702  Sterimol/L: 12.336 
 
 Surface and Volume Properties
  Accessible surface: 454.7  Positive charged surface: 285.009  Negative charged surface: 169.692  Volume: 235.375
  Hydrophobic surface: 268.407  Hydrophilic surface: 186.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01172037
COMGENEX-ZINC04977078