MMsINC Database Search


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MMsINC code: MMs00765191

Type: Neutral
Formula: C₂₂H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1cc(OC)c(OC(=O)c2ccncc2)cc1

InChI:

InChI=1/C22H16ClNO4/c1-27-21-14-15(2-8-19(25)16-4-6-18(23)7-5-16)3-9-20(21)28-22(26)17-10-12-24-13-11-17/h2-14H,1H3/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.145 kcal/mol

Physical Properties
Molecular Weight: 393.826 g/mol	logS: -5.6041	SlogP: 4.8589	Reactive groups: 1

Topological Properties
Globularity: 0.0267603	Sterimol/B1: 2.07293	Sterimol/B2: 3.39125	Sterimol/B3: 3.98784
Sterimol/B4: 8.54151	Sterimol/L: 20.8904

Surface and Volume Properties
Accessible surface: 679.544	Positive charged surface: 372.581	Negative charged surface: 306.963	Volume: 359
Hydrophobic surface: 595.465	Hydrophilic surface: 84.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.