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NCID-ZINC00393739

 MMsINC code: MMs02215001
Type: Neutral
Formula: C13H18O2
SMILES:   O(C)c1ccc(cc1)C1CCCCC1O
InChI:   InChI=1/C13H18O2/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -2.41168  SlogP: 2.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13914  Sterimol/B1: 2.45443  Sterimol/B2: 3.62289  Sterimol/B3: 4.03584
  Sterimol/B4: 4.54076  Sterimol/L: 13.9744 
 
 Surface and Volume Properties
  Accessible surface: 430.972  Positive charged surface: 324.586  Negative charged surface: 106.386  Volume: 218.125
  Hydrophobic surface: 378.588  Hydrophilic surface: 52.384
 
 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.