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IFLAB-ZINC03881209

 MMsINC code: MMs02006241
Type: Neutral
Formula: C12H21NO5
SMILES:   O1CCN(CC1)C(CC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H21NO5/c1-3-17-11(14)9-10(12(15)18-4-2)13-5-7-16-8-6-13/h10H,3-9H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.302 g/mol  logS: -1.13259  SlogP: 0.2035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10643  Sterimol/B1: 3.40401  Sterimol/B2: 3.44218  Sterimol/B3: 3.69507
  Sterimol/B4: 7.59907  Sterimol/L: 14.7902 
 
 Surface and Volume Properties
  Accessible surface: 523.836  Positive charged surface: 415.641  Negative charged surface: 108.194  Volume: 250.875
  Hydrophobic surface: 412.611  Hydrophilic surface: 111.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02006242
IFLAB-ZINC03881209