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ACROSORGANICS-ZINC04284328

 MMsINC code: MMs00018025
Type: Neutral
Formula: C14H23NO6
SMILES:   O1C2C(OC1(C)C)C(NC(OC(C)(C)C)=O)CC2C(O)=O
InChI:   InChI=1/C14H23NO6/c1-13(2,3)21-12(18)15-8-6-7(11(16)17)9-10(8)20-14(4,5)19-9/h7-10H,6H2,1-5H3,(H,15,18)(H,16,17)/t7-,8+,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.339 g/mol  logS: -2.06899  SlogP: 1.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835803  Sterimol/B1: 2.31116  Sterimol/B2: 2.80645  Sterimol/B3: 4.04354
  Sterimol/B4: 8.4919  Sterimol/L: 15.2509 
 
 Surface and Volume Properties
  Accessible surface: 548.098  Positive charged surface: 370.321  Negative charged surface: 177.777  Volume: 281.125
  Hydrophobic surface: 299.757  Hydrophilic surface: 248.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00018026
ACROSORGANICS-ZINC04284328