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NCID-ZINC01577241

 MMsINC code: MMs02235526
Type: Neutral
Formula: C13H20O2
SMILES:   O(CC(O)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C13H20O2/c1-4-10(2)12-5-7-13(8-6-12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -3.57951  SlogP: 2.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703036  Sterimol/B1: 2.5645  Sterimol/B2: 2.67716  Sterimol/B3: 4.43817
  Sterimol/B4: 4.54262  Sterimol/L: 14.9233 
 
 Surface and Volume Properties
  Accessible surface: 469.372  Positive charged surface: 327.145  Negative charged surface: 142.227  Volume: 229.125
  Hydrophobic surface: 355.169  Hydrophilic surface: 114.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.