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TIMTEC-ZINC00040789

 MMsINC code: MMs03944885
Type: Neutral
Formula: C12H17NO5
SMILES:   O1CC(O)C(O)C(O)C1(Nc1ccccc1)CO
InChI:   InChI=1/C12H17NO5/c14-7-12(13-8-4-2-1-3-5-8)11(17)10(16)9(15)6-18-12/h1-5,9-11,13-17H,6-7H2/t9-,10+,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.27 g/mol  logS: -0.71862  SlogP: -1.1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246246  Sterimol/B1: 3.00568  Sterimol/B2: 3.69976  Sterimol/B3: 4.45821
  Sterimol/B4: 4.83383  Sterimol/L: 12.5945 
 
 Surface and Volume Properties
  Accessible surface: 439.573  Positive charged surface: 316.145  Negative charged surface: 123.428  Volume: 230.5
  Hydrophobic surface: 269.725  Hydrophilic surface: 169.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03944886
TIMTEC-ZINC00040789