MMsINC Database Search


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MMsINC code: MMs02598259

Type: Neutral
Formula: C₂₀H₁₃ClO₄

SMILES:

Clc1cc(ccc1)C(Oc1ccccc1C(=O)\C=C\c1occc1)=O

InChI:

InChI=1/C20H13ClO4/c21-15-6-3-5-14(13-15)20(23)25-19-9-2-1-8-17(19)18(22)11-10-16-7-4-12-24-16/h1-13H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5009 kcal/mol

Physical Properties
Molecular Weight: 352.773 g/mol	logS: -6.56343	SlogP: 5.0483	Reactive groups: 1

Topological Properties
Globularity: 0.0615187	Sterimol/B1: 2.82683	Sterimol/B2: 3.79505	Sterimol/B3: 4.87198
Sterimol/B4: 9.34203	Sterimol/L: 15.757

Surface and Volume Properties
Accessible surface: 607.46	Positive charged surface: 264.745	Negative charged surface: 342.715	Volume: 320.375
Hydrophobic surface: 556.937	Hydrophilic surface: 50.523

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.