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SIAL-ZINC02159890

 MMsINC code: MMs03913905
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)C(CCCCC)c1ccccc1C
InChI:   InChI=1/C14H20O2/c1-3-4-5-10-13(14(15)16)12-9-7-6-8-11(12)2/h6-9,13H,3-5,10H2,1-2H3,(H,15,16)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -4.15232  SlogP: 3.74352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14477  Sterimol/B1: 2.57927  Sterimol/B2: 4.11029  Sterimol/B3: 4.38789
  Sterimol/B4: 5.60425  Sterimol/L: 14.6816 
 
 Surface and Volume Properties
  Accessible surface: 473.659  Positive charged surface: 315.226  Negative charged surface: 158.433  Volume: 237.75
  Hydrophobic surface: 375.679  Hydrophilic surface: 97.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03913906
SIAL-ZINC02159890