MMsINC Database Search


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MMsINC code: MMs02604216

Type: Neutral
Formula: C₁₈H₁₃ClO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5789 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -5.83895	SlogP: 3.69352	Reactive groups: 1

Topological Properties
Globularity: 0.0601228	Sterimol/B1: 2.64851	Sterimol/B2: 3.24763	Sterimol/B3: 3.34483
Sterimol/B4: 8.12547	Sterimol/L: 16.3425

Surface and Volume Properties
Accessible surface: 559.083	Positive charged surface: 288.374	Negative charged surface: 270.709	Volume: 300.5
Hydrophobic surface: 427.288	Hydrophilic surface: 131.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02604217
OTAVA-ZINC05606417