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NCID-ZINC00022210

 MMsINC code: MMs02213056
Type: Neutral
Formula: C19H24O3
SMILES:   Oc1c(cc(cc1CC=C(C)C)\C=C\C(O)=O)CC=C(C)C
InChI:   InChI=1/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -5.13607  SlogP: 4.50734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873864  Sterimol/B1: 2.51324  Sterimol/B2: 4.64453  Sterimol/B3: 4.88495
  Sterimol/B4: 7.96336  Sterimol/L: 15.2451 
 
 Surface and Volume Properties
  Accessible surface: 601.608  Positive charged surface: 372.244  Negative charged surface: 229.364  Volume: 320.5
  Hydrophobic surface: 447.254  Hydrophilic surface: 154.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02213057
NCID-ZINC00022210