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NCID-ZINC01674882

 MMsINC code: MMs02310291
Type: Neutral
Formula: C13H26O3
SMILES:   O1C(COC1CCCCCC)CCCCO
InChI:   InChI=1/C13H26O3/c1-2-3-4-5-9-13-15-11-12(16-13)8-6-7-10-14/h12-14H,2-11H2,1H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -2.89802  SlogP: 2.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031881  Sterimol/B1: 2.93269  Sterimol/B2: 3.26312  Sterimol/B3: 3.39613
  Sterimol/B4: 5.13002  Sterimol/L: 19.211 
 
 Surface and Volume Properties
  Accessible surface: 543.41  Positive charged surface: 452.357  Negative charged surface: 91.053  Volume: 256
  Hydrophobic surface: 447.529  Hydrophilic surface: 95.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.