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CHEMBLOCK-ZINC00053413

 MMsINC code: MMs00490241
Type: Neutral
Formula: C11H15NO3
SMILES:   Oc1cc(ccc1)C(N)CC(OCC)=O
InChI:   InChI=1/C11H15NO3/c1-2-15-11(14)7-10(12)8-4-3-5-9(13)6-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.30515  SlogP: 1.4407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0789458  Sterimol/B1: 2.17504  Sterimol/B2: 3.67739  Sterimol/B3: 4.00155
  Sterimol/B4: 4.4318  Sterimol/L: 14.7447 
 
 Surface and Volume Properties
  Accessible surface: 446.46  Positive charged surface: 300.873  Negative charged surface: 145.587  Volume: 206.75
  Hydrophobic surface: 289.629  Hydrophilic surface: 156.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00490242
CHEMBLOCK-ZINC00053413