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PUBCHEM-ZINC06032013

 MMsINC code: MMs03504691
Type: Neutral
Formula: C12H17NO4
SMILES:   O1C(C(O)(C)c2ccccc2)C(N)C(O)C1O
InChI:   InChI=1/C12H17NO4/c1-12(16,7-5-3-2-4-6-7)10-8(13)9(14)11(15)17-10/h2-6,8-11,14-16H,13H2,1H3/t8-,9+,10-,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -0.9416  SlogP: -0.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178272  Sterimol/B1: 2.17224  Sterimol/B2: 2.66732  Sterimol/B3: 4.27035
  Sterimol/B4: 6.58309  Sterimol/L: 12.6943 
 
 Surface and Volume Properties
  Accessible surface: 436.805  Positive charged surface: 294.59  Negative charged surface: 142.214  Volume: 227.375
  Hydrophobic surface: 252.08  Hydrophilic surface: 184.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03504692
PUBCHEM-ZINC06032013