MMsINC Database Search


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MMsINC code: MMs00702319

Type: Ionized
Formula: C₂₂H₁₉O₅-

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C22H20O5/c1-14-17-10-11-19(26-12-6-9-16-7-4-3-5-8-16)15(2)21(17)27-22(25)18(14)13-20(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3329 kcal/mol

Physical Properties
Molecular Weight: 363.389 g/mol	logS: -5.73377	SlogP: 2.91972	Reactive groups: 0

Topological Properties
Globularity: 0.0239776	Sterimol/B1: 2.11161	Sterimol/B2: 2.8181	Sterimol/B3: 4.46479
Sterimol/B4: 6.64506	Sterimol/L: 20.8068

Surface and Volume Properties
Accessible surface: 640.286	Positive charged surface: 357.775	Negative charged surface: 282.511	Volume: 349.25
Hydrophobic surface: 497.002	Hydrophilic surface: 143.284

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

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Parent related molecule:

MMs00702318
CHEMBRIDGE-ZINC02096362