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NANOSIN-ZINC03164166

 MMsINC code: MMs02202894
Type: Neutral
Formula: C12H16O2
SMILES:   O1CCCCOC1(C)c1ccccc1
InChI:   InChI=1/C12H16O2/c1-12(11-7-3-2-4-8-11)13-9-5-6-10-14-12/h2-4,7-8H,5-6,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.258 g/mol  logS: -2.57927  SlogP: 2.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112198  Sterimol/B1: 2.06685  Sterimol/B2: 3.87756  Sterimol/B3: 4.11386
  Sterimol/B4: 4.7762  Sterimol/L: 12.0966 
 
 Surface and Volume Properties
  Accessible surface: 393.673  Positive charged surface: 269.271  Negative charged surface: 124.402  Volume: 199.25
  Hydrophobic surface: 372.055  Hydrophilic surface: 21.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.