MMsINC Database Search


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MMsINC code: MMs00752487

Type: Neutral
Formula: C₂₁H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(Oc2ccc(cc2)C(OC)=O)cc1

InChI:

InChI=1/C21H16ClNO4/c1-26-21(25)15-4-10-18(11-5-15)27-19-12-8-17(9-13-19)23-20(24)14-2-6-16(22)7-3-14/h2-13H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.716 kcal/mol

Physical Properties
Molecular Weight: 381.815 g/mol	logS: -6.2536	SlogP: 5.1712	Reactive groups: 0

Topological Properties
Globularity: 0.0285739	Sterimol/B1: 2.64441	Sterimol/B2: 3.24919	Sterimol/B3: 3.94785
Sterimol/B4: 6.97717	Sterimol/L: 22.0416

Surface and Volume Properties
Accessible surface: 646.111	Positive charged surface: 345.615	Negative charged surface: 300.496	Volume: 347.25
Hydrophobic surface: 570.399	Hydrophilic surface: 75.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.