MMsINC Database Search


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MMsINC code: MMs01237633

Type: Neutral
Formula: C₂₀H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccccc1NCc1occc1

InChI:

InChI=1/C20H16ClNO4/c21-15-9-7-14(8-10-15)19(23)13-26-20(24)17-5-1-2-6-18(17)22-12-16-4-3-11-25-16/h1-11,22H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2647 kcal/mol

Physical Properties
Molecular Weight: 369.804 g/mol	logS: -5.91608	SlogP: 4.8512	Reactive groups: 0

Topological Properties
Globularity: 0.0188827	Sterimol/B1: 2.54101	Sterimol/B2: 2.98532	Sterimol/B3: 3.55716
Sterimol/B4: 10.5708	Sterimol/L: 17.0483

Surface and Volume Properties
Accessible surface: 644.051	Positive charged surface: 310.489	Negative charged surface: 333.561	Volume: 334.5
Hydrophobic surface: 555.797	Hydrophilic surface: 88.254

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.