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PUBCHEM-ZINC02017969

 MMsINC code: MMs02853660
Type: Neutral
Formula: C9H16O3
SMILES:   O1CC1COC(=O)CCCCC
InChI:   InChI=1/C9H16O3/c1-2-3-4-5-9(10)12-7-8-6-11-8/h8H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -2.04498  SlogP: 1.5087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265663  Sterimol/B1: 2.41026  Sterimol/B2: 2.83762  Sterimol/B3: 2.94914
  Sterimol/B4: 3.34248  Sterimol/L: 15.8547 
 
 Surface and Volume Properties
  Accessible surface: 421.301  Positive charged surface: 290.763  Negative charged surface: 130.537  Volume: 181.625
  Hydrophobic surface: 329.442  Hydrophilic surface: 91.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.