MMsINC Database Search


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MMsINC code: MMs00669569

Type: Neutral
Formula: C₂₀H₁₅ClO₅

SMILES:

Clc1ccccc1C(Oc1ccc2c(OC(=O)C=C2C)c1C(=O)CC)=O

InChI:

InChI=1/C20H15ClO5/c1-3-15(22)18-16(25-20(24)13-6-4-5-7-14(13)21)9-8-12-11(2)10-17(23)26-19(12)18/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.194 kcal/mol

Physical Properties
Molecular Weight: 370.788 g/mol	logS: -6.46379	SlogP: 4.4742	Reactive groups: 0

Topological Properties
Globularity: 0.0653967	Sterimol/B1: 2.10988	Sterimol/B2: 3.34552	Sterimol/B3: 5.20934
Sterimol/B4: 7.55121	Sterimol/L: 16.3754

Surface and Volume Properties
Accessible surface: 582.179	Positive charged surface: 300.046	Negative charged surface: 282.133	Volume: 324.625
Hydrophobic surface: 459.771	Hydrophilic surface: 122.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.