MMsINC Database Search


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MMsINC code: MMs01223624

Type: Tautomer
Formula: C₁₉H₂₀O₃

SMILES:

o1c(ccc1\C=C/1\CC(C\C(=C/c2oc(cc2)C)\C\1=O)C)C

InChI:

InChI=1/C19H20O3/c1-12-8-15(10-17-6-4-13(2)21-17)19(20)16(9-12)11-18-7-5-14(3)22-18/h4-7,10-12H,8-9H2,1-3H3/b15-10-,16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6377 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -5.56155	SlogP: 4.95544	Reactive groups: 1

Topological Properties
Globularity: 0.14519	Sterimol/B1: 2.18667	Sterimol/B2: 3.51837	Sterimol/B3: 5.94014
Sterimol/B4: 6.74396	Sterimol/L: 13.1174

Surface and Volume Properties
Accessible surface: 533.518	Positive charged surface: 349.404	Negative charged surface: 184.114	Volume: 300.25
Hydrophobic surface: 495.852	Hydrophilic surface: 37.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01223623
ENAMINE-ZINC00089217