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SIAL-ZINC04544306

 MMsINC code: MMs03921772
Type: Neutral
Formula: C20H32O3
SMILES:   O1C(C\C=C\CCCC(O)=O)C1C\C=C\C\C=C\CCCCC
InChI:   InChI=1/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,12-9+,13-10+/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=22.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -5.26908  SlogP: 5.4279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385492  Sterimol/B1: 2.37943  Sterimol/B2: 3.15182  Sterimol/B3: 4.03488
  Sterimol/B4: 9.91348  Sterimol/L: 20.6892 
 
 Surface and Volume Properties
  Accessible surface: 738.544  Positive charged surface: 541.872  Negative charged surface: 196.672  Volume: 359.625
  Hydrophobic surface: 536.904  Hydrophilic surface: 201.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03921773
SIAL-ZINC04544306