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ACROSORGANICS-ZINC06021898

 MMsINC code: MMs00018803
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CCCC1CCCCC1
InChI:   InChI=1/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -3.30001  SlogP: 2.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071911  Sterimol/B1: 2.72657  Sterimol/B2: 3.26776  Sterimol/B3: 3.42985
  Sterimol/B4: 4.31251  Sterimol/L: 13.3573 
 
 Surface and Volume Properties
  Accessible surface: 394.694  Positive charged surface: 297.49  Negative charged surface: 97.2045  Volume: 184.875
  Hydrophobic surface: 294.045  Hydrophilic surface: 100.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00018804
ACROSORGANICS-ZINC06021898