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IFLAB-ZINC03881211

 MMsINC code: MMs02006245
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(=O)C(N(CC)CC)CC(OCC)=O)CC
InChI:   InChI=1/C12H23NO4/c1-5-13(6-2)10(12(15)17-8-4)9-11(14)16-7-3/h10H,5-9H2,1-4H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=95.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.49553  SlogP: 1.2131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199107  Sterimol/B1: 2.51377  Sterimol/B2: 3.87091  Sterimol/B3: 4.99874
  Sterimol/B4: 6.15509  Sterimol/L: 15.3028 
 
 Surface and Volume Properties
  Accessible surface: 505.923  Positive charged surface: 387.8  Negative charged surface: 118.123  Volume: 250.25
  Hydrophobic surface: 384.947  Hydrophilic surface: 120.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02006246
IFLAB-ZINC03881211