MMsINC Database Search


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MMsINC code: MMs02604217

Type: Ionized
Formula: C₁₈H₁₂ClO₅-

SMILES:

Clc1cc2c(OC(=C(OCC(=O)[O-])C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H13ClO5/c1-10-2-4-11(5-3-10)17-18(23-9-15(20)21)16(22)13-8-12(19)6-7-14(13)24-17/h2-8H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9666 kcal/mol

Physical Properties
Molecular Weight: 343.742 g/mol	logS: -6.0994	SlogP: 2.35882	Reactive groups: 1

Topological Properties
Globularity: 0.0636236	Sterimol/B1: 3.34327	Sterimol/B2: 3.42911	Sterimol/B3: 3.77134
Sterimol/B4: 8.03414	Sterimol/L: 16.4209

Surface and Volume Properties
Accessible surface: 565.911	Positive charged surface: 266.557	Negative charged surface: 299.354	Volume: 298.375
Hydrophobic surface: 442.245	Hydrophilic surface: 123.666

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:

MMs02604216
OTAVA-ZINC05606417