MMsINC Database Search


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MMsINC code: MMs01276541

Type: Neutral
Formula: C₂₁H₁₇ClO₄

SMILES:

Clc1ccc(OC(C(Oc2ccc(Oc3ccccc3)cc2)=O)C)cc1

InChI:

InChI=1/C21H17ClO4/c1-15(24-18-9-7-16(22)8-10-18)21(23)26-20-13-11-19(12-14-20)25-17-5-3-2-4-6-17/h2-15H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.333 kcal/mol

Physical Properties
Molecular Weight: 368.816 g/mol	logS: -6.41997	SlogP: 5.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0530013	Sterimol/B1: 2.7549	Sterimol/B2: 3.76743	Sterimol/B3: 3.87107
Sterimol/B4: 6.85306	Sterimol/L: 19.4864

Surface and Volume Properties
Accessible surface: 642.988	Positive charged surface: 319.637	Negative charged surface: 323.351	Volume: 341.125
Hydrophobic surface: 588.671	Hydrophilic surface: 54.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.