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PUBCHEM-ZINC05481781

 MMsINC code: MMs03282006
Type: Ionized
Formula: C12H22NO4-
SMILES:   O1CCCC(O)(C)C1NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/p-1/t9-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=44.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.87361  SlogP: -0.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162976  Sterimol/B1: 2.79323  Sterimol/B2: 3.95783  Sterimol/B3: 4.28137
  Sterimol/B4: 6.07184  Sterimol/L: 12.9209 
 
 Surface and Volume Properties
  Accessible surface: 465.285  Positive charged surface: 325.262  Negative charged surface: 140.022  Volume: 243.75
  Hydrophobic surface: 320.03  Hydrophilic surface: 145.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03282005
PUBCHEM-ZINC05481781