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NCID-ZINC04726635

 MMsINC code: MMs02398561
Type: Neutral
Formula: C18H32O3
SMILES:   O1C(CCCCC)C1C\C=C/CCCCCCCC(O)=O
InChI:   InChI=1/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.451 g/mol  logS: -4.99363  SlogP: 5.0957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025898  Sterimol/B1: 2.1354  Sterimol/B2: 2.59921  Sterimol/B3: 3.58596
  Sterimol/B4: 10.4934  Sterimol/L: 19.2207 
 
 Surface and Volume Properties
  Accessible surface: 681.815  Positive charged surface: 495.635  Negative charged surface: 186.181  Volume: 332.875
  Hydrophobic surface: 510.135  Hydrophilic surface: 171.68
 
 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


MMs02398562
NCID-ZINC04726635