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MICROSOURCE-ZINC01999343

 MMsINC code: MMs02187887
Type: Neutral
Formula: C10H15NO3
SMILES:   Oc1cc(ccc1O)C(O)C(N)CC
InChI:   InChI=1/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3/t7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.65234  SlogP: 0.964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934709  Sterimol/B1: 2.1135  Sterimol/B2: 3.74435  Sterimol/B3: 3.93858
  Sterimol/B4: 4.23512  Sterimol/L: 13.1492 
 
 Surface and Volume Properties
  Accessible surface: 404.871  Positive charged surface: 269.161  Negative charged surface: 135.71  Volume: 193.75
  Hydrophobic surface: 210.824  Hydrophilic surface: 194.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02187888
MICROSOURCE-ZINC01999343