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NCID-ZINC00394602

 MMsINC code: MMs02215267
Type: Neutral
Formula: C10H14O2
SMILES:   O(C)c1ccc(cc1)C(O)CC
InChI:   InChI=1/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.73526  SlogP: 2.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624163  Sterimol/B1: 2.43357  Sterimol/B2: 3.11131  Sterimol/B3: 3.82293
  Sterimol/B4: 4.34972  Sterimol/L: 13.0198 
 
 Surface and Volume Properties
  Accessible surface: 381.935  Positive charged surface: 266.475  Negative charged surface: 115.46  Volume: 177.375
  Hydrophobic surface: 310.852  Hydrophilic surface: 71.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.