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VITASM-ZINC04679855

 MMsINC code: MMs03955927
Type: Ionized
Formula: C13H22NO3-
SMILES:   O=C(NC1CCCC(C)C1C)CCCC(=O)[O-]
InChI:   InChI=1/C13H23NO3/c1-9-5-3-6-11(10(9)2)14-12(15)7-4-8-13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=13.0299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -2.17314  SlogP: 0.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529634  Sterimol/B1: 2.74842  Sterimol/B2: 3.13951  Sterimol/B3: 3.42781
  Sterimol/B4: 5.84186  Sterimol/L: 16.4437 
 
 Surface and Volume Properties
  Accessible surface: 495.004  Positive charged surface: 341.256  Negative charged surface: 153.748  Volume: 247.875
  Hydrophobic surface: 323.755  Hydrophilic surface: 171.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03955926
VITASM-ZINC04679855