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PUBCHEM-ZINC01577849

 MMsINC code: MMs02815111
Type: Neutral
Formula: C9H11NO3
SMILES:   O1CCOC1(CO)c1ccncc1
InChI:   InChI=1/C9H11NO3/c11-7-9(12-5-6-13-9)8-1-3-10-4-2-8/h1-4,11H,5-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.38784  SlogP: 0.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272743  Sterimol/B1: 2.42033  Sterimol/B2: 3.64193  Sterimol/B3: 4.33745
  Sterimol/B4: 4.71674  Sterimol/L: 10.1735 
 
 Surface and Volume Properties
  Accessible surface: 365.071  Positive charged surface: 305.602  Negative charged surface: 59.469  Volume: 170.375
  Hydrophobic surface: 296.579  Hydrophilic surface: 68.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.