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PUBCHEM-ZINC01577850

 MMsINC code: MMs02815112
Type: Neutral
Formula: C9H11NO3
SMILES:   O1CCOC1(CO)c1cccnc1
InChI:   InChI=1/C9H11NO3/c11-7-9(12-4-5-13-9)8-2-1-3-10-6-8/h1-3,6,11H,4-5,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.339 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: 0.215117  Sterimol/B1: 2.63471  Sterimol/B2: 3.68002  Sterimol/B3: 4.31075
  Sterimol/B4: 4.51868  Sterimol/L: 10.8624 
 
 Surface and Volume Properties
  Accessible surface: 366.685  Positive charged surface: 298.509  Negative charged surface: 68.1758  Volume: 168.5
  Hydrophobic surface: 297.667  Hydrophilic surface: 69.018
 
 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


MMs02815113
PUBCHEM-ZINC01577850