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PUBCHEM-ZINC06223151

 MMsINC code: MMs03618347
Type: Neutral
Formula: C14H21NO7
SMILES:   OC(C(O)C(O)C(=O)NCc1ccccc1)C(O)C(O)CO
InChI:   InChI=1/C14H21NO7/c16-7-9(17)10(18)11(19)12(20)13(21)14(22)15-6-8-4-2-1-3-5-8/h1-5,9-13,16-21H,6-7H2,(H,15,22)/t9-,10-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=108.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.322 g/mol  logS: -0.31577  SlogP: -2.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582147  Sterimol/B1: 2.34561  Sterimol/B2: 3.20996  Sterimol/B3: 3.7181
  Sterimol/B4: 6.95917  Sterimol/L: 16.4144 
 
 Surface and Volume Properties
  Accessible surface: 559.128  Positive charged surface: 354.793  Negative charged surface: 204.336  Volume: 285.875
  Hydrophobic surface: 313.163  Hydrophilic surface: 245.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.