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CHEMDIV-ZINC05135020

MMsINC code: MMs00990752

Type: Neutral
Formula: C10H11NO3
SMILES:   o1c2cc(n(c2cc1C)CC)C(O)=O
InChI:   InChI=1/C10H11NO3/c1-3-11-7-4-6(2)14-9(7)5-8(11)10(12)13/h4-5H,3H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.89916  SlogP: 2.52722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527809  Sterimol/B1: 2.11762  Sterimol/B2: 2.39532  Sterimol/B3: 3.41436
  Sterimol/B4: 6.62583  Sterimol/L: 12.1349 
 
 Surface and Volume Properties
  Accessible surface: 385.226  Positive charged surface: 237.705  Negative charged surface: 147.52  Volume: 182.25
  Hydrophobic surface: 262.056  Hydrophilic surface: 123.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00990753
CHEMDIV-ZINC05135020