MMsINC Database Search


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MMsINC code: MMs02510574

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1ccc(O)cc1

InChI:

InChI=1/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11,18H,1-3H3/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.798 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.04825	SlogP: 3.5884	Reactive groups: 0

Topological Properties
Globularity: 0.169068	Sterimol/B1: 2.87876	Sterimol/B2: 3.09961	Sterimol/B3: 4.48767
Sterimol/B4: 6.85561	Sterimol/L: 13.2721

Surface and Volume Properties
Accessible surface: 504.393	Positive charged surface: 383.74	Negative charged surface: 120.653	Volume: 280.25
Hydrophobic surface: 433.217	Hydrophilic surface: 71.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.