MMsINC Database Search


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MMsINC code: MMs00793142

Type: Neutral
Formula: C₂₁H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(Oc1ccc-2c(OC(=O)c3c-2cccc3)c1C)=O

InChI:

InChI=1/C21H13ClO4/c1-12-18(25-20(23)13-6-8-14(22)9-7-13)11-10-16-15-4-2-3-5-17(15)21(24)26-19(12)16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.883 kcal/mol

Physical Properties
Molecular Weight: 364.784 g/mol	logS: -7.70038	SlogP: 5.06722	Reactive groups: 0

Topological Properties
Globularity: 0.0445766	Sterimol/B1: 2.51103	Sterimol/B2: 2.65744	Sterimol/B3: 4.73504
Sterimol/B4: 6.16011	Sterimol/L: 19.605

Surface and Volume Properties
Accessible surface: 581.869	Positive charged surface: 265.478	Negative charged surface: 306.786	Volume: 323.125
Hydrophobic surface: 505.284	Hydrophilic surface: 76.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.