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NCID-ZINC01646622

 MMsINC code: MMs02287253
Type: Ionized
Formula: C9H14NO3S-
SMILES:   S1CC(=O)NC1CCCCCC(=O)[O-]
InChI:   InChI=1/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=1.37411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.281 g/mol  logS: -2.0433  SlogP: -0.1241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604294  Sterimol/B1: 2.54288  Sterimol/B2: 2.61863  Sterimol/B3: 3.83199
  Sterimol/B4: 4.38534  Sterimol/L: 15.2892 
 
 Surface and Volume Properties
  Accessible surface: 432.407  Positive charged surface: 267.645  Negative charged surface: 164.763  Volume: 199.125
  Hydrophobic surface: 215.996  Hydrophilic surface: 216.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02287252
NCID-ZINC01646622