MMsINC Database Search


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MMsINC code: MMs03710063

Type: Ionized
Formula: C₂₂H₁₉O₄-

SMILES:

O(C)c1ccc(cc1COCc1cc2c(cc1)cccc2)\C=C\C(=O)[O-]

InChI:

InChI=1/C22H20O4/c1-25-21-10-7-16(8-11-22(23)24)12-20(21)15-26-14-17-6-9-18-4-2-3-5-19(18)13-17/h2-13H,14-15H2,1H3,(H,23,24)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5332 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -5.93291	SlogP: 3.8611	Reactive groups: 0

Topological Properties
Globularity: 0.068538	Sterimol/B1: 2.57558	Sterimol/B2: 3.92898	Sterimol/B3: 4.57126
Sterimol/B4: 11.1932	Sterimol/L: 16.4527

Surface and Volume Properties
Accessible surface: 658.379	Positive charged surface: 379.179	Negative charged surface: 267.493	Volume: 343.25
Hydrophobic surface: 532.405	Hydrophilic surface: 125.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03710062
PUBCHEM-ZINC06406362