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CHEMBLOCK-ZINC02492143

 MMsINC code: MMs00532229
Type: Neutral
Formula: C12H19NO2
SMILES:   Oc1ccc(cc1)C(O)CNCCCC
InChI:   InChI=1/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.60509  SlogP: 1.9108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506891  Sterimol/B1: 2.88997  Sterimol/B2: 3.60821  Sterimol/B3: 3.64117
  Sterimol/B4: 3.89697  Sterimol/L: 16.7004 
 
 Surface and Volume Properties
  Accessible surface: 472.258  Positive charged surface: 331.551  Negative charged surface: 140.707  Volume: 222.75
  Hydrophobic surface: 340.483  Hydrophilic surface: 131.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00532230
CHEMBLOCK-ZINC02492143