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IBS-ZINC04026898

 MMsINC code: MMs01875127
Type: Ionized
Formula: C12H22NO5-
SMILES:   OC(C(CO)(C)C)C(=O)NCCCCCC(=O)[O-]
InChI:   InChI=1/C12H23NO5/c1-12(2,8-14)10(17)11(18)13-7-5-3-4-6-9(15)16/h10,14,17H,3-8H2,1-2H3,(H,13,18)(H,15,16)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.31 g/mol  logS: -0.70686  SlogP: -1.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719539  Sterimol/B1: 2.50102  Sterimol/B2: 3.12445  Sterimol/B3: 4.49717
  Sterimol/B4: 5.07706  Sterimol/L: 16.4241 
 
 Surface and Volume Properties
  Accessible surface: 505.547  Positive charged surface: 337.111  Negative charged surface: 168.436  Volume: 257.5
  Hydrophobic surface: 268.549  Hydrophilic surface: 236.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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MMs01875126
IBS-ZINC04026898