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NCID-ZINC01726456

 MMsINC code: MMs02350153
Type: Neutral
Formula: C8H9NO3
SMILES:   OC(=O)c1ccc(NCO)cc1
InChI:   InChI=1/C8H9NO3/c10-5-9-7-3-1-6(2-4-7)8(11)12/h1-4,9-10H,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.6537  SlogP: 0.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241092  Sterimol/B1: 2.42237  Sterimol/B2: 2.73096  Sterimol/B3: 2.75356
  Sterimol/B4: 4.87651  Sterimol/L: 11.5993 
 
 Surface and Volume Properties
  Accessible surface: 351.964  Positive charged surface: 219.308  Negative charged surface: 132.657  Volume: 153.625
  Hydrophobic surface: 167.479  Hydrophilic surface: 184.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02350154
NCID-ZINC01726456