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PUBCHEM-ZINC05005280

 MMsINC code: MMs03188775
Type: Neutral
Formula: C14H21NO5
SMILES:   O1C(C(O)CO)C(O)C(O)C1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H21NO5/c1-7-3-4-9(5-8(7)2)15-14-12(19)11(18)13(20-14)10(17)6-16/h3-5,10-19H,6H2,1-2H3/t10-,11+,12-,13+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.324 g/mol  logS: -1.49123  SlogP: -0.48476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126648  Sterimol/B1: 3.02035  Sterimol/B2: 4.91  Sterimol/B3: 5.19209
  Sterimol/B4: 5.29452  Sterimol/L: 13.9137 
 
 Surface and Volume Properties
  Accessible surface: 526.346  Positive charged surface: 370.45  Negative charged surface: 155.895  Volume: 267.5
  Hydrophobic surface: 349.386  Hydrophilic surface: 176.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.