MMsINC Database Search


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MMsINC code: MMs00141802

Type: Neutral
Formula: C₂₀H₁₇ClO₅

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC(C(OCC)=O)C

InChI:

InChI=1/C20H17ClO5/c1-3-24-20(23)12(2)25-18-11-17-15(9-16(18)21)14(10-19(22)26-17)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.366 kcal/mol

Physical Properties
Molecular Weight: 372.804 g/mol	logS: -6.39575	SlogP: 3.83839	Reactive groups: 0

Topological Properties
Globularity: 0.0505247	Sterimol/B1: 2.84052	Sterimol/B2: 4.89007	Sterimol/B3: 5.28806
Sterimol/B4: 6.0418	Sterimol/L: 19.0797

Surface and Volume Properties
Accessible surface: 628.844	Positive charged surface: 341.467	Negative charged surface: 287.377	Volume: 334.125
Hydrophobic surface: 482.253	Hydrophilic surface: 146.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.