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PUBCHEM-ZINC05518118

MMsINC code: MMs03295416

Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)Cc1[nH]c2c(c1)cccc2
InChI:   InChI=1/C10H9NO2/c12-10(13)6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -1.85857  SlogP: 1.79497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622095  Sterimol/B1: 3.09848  Sterimol/B2: 3.13566  Sterimol/B3: 3.24737
  Sterimol/B4: 4.66582  Sterimol/L: 12.2266 
 
 Surface and Volume Properties
  Accessible surface: 375.008  Positive charged surface: 215.445  Negative charged surface: 153.97  Volume: 166.875
  Hydrophobic surface: 254.322  Hydrophilic surface: 120.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03295417
PUBCHEM-ZINC05518118