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NCID-ZINC05600936

 MMsINC code: MMs02479218
Type: Neutral
Formula: C17H30O4
SMILES:   O1C(CO)C(O)C=CC1OCCCCCCCCCC=C
InChI:   InChI=1/C17H30O4/c1-2-3-4-5-6-7-8-9-10-13-20-17-12-11-15(19)16(14-18)21-17/h2,11-12,15-19H,1,3-10,13-14H2/t15-,16+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=33.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.423 g/mol  logS: -4.30427  SlogP: 2.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187701  Sterimol/B1: 2.37341  Sterimol/B2: 3.85698  Sterimol/B3: 4.51453
  Sterimol/B4: 5.2636  Sterimol/L: 22.7287 
 
 Surface and Volume Properties
  Accessible surface: 656.509  Positive charged surface: 504.239  Negative charged surface: 152.269  Volume: 322.375
  Hydrophobic surface: 469.262  Hydrophilic surface: 187.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.