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PUBCHEM-ZINC05827970

 MMsINC code: MMs03403556
Type: Neutral
Formula: C18H16O3
SMILES:   OC(\C=C\C=C\C#CC#CC#CC#C)CCCCC(O)=O
InChI:   InChI=1/C18H16O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h1,9-11,14,17,19H,12-13,15-16H2,(H,20,21)/b10-9+,14-11+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=11.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.323 g/mol  logS: -5.21298  SlogP: 1.74813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019826  Sterimol/B1: 2.90198  Sterimol/B2: 3.13599  Sterimol/B3: 3.9263
  Sterimol/B4: 5.57207  Sterimol/L: 25.5988 
 
 Surface and Volume Properties
  Accessible surface: 665.324  Positive charged surface: 272.847  Negative charged surface: 219.24  Volume: 301.375
  Hydrophobic surface: 518.128  Hydrophilic surface: 147.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03403557
PUBCHEM-ZINC05827970