MMsINC Database Search


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MMsINC code: MMs01975993

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccccc1NC(=O)COC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C17H16ClNO4/c1-12-6-8-13(9-7-12)22-11-17(21)23-10-16(20)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4285 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -5.04807	SlogP: 3.20912	Reactive groups: 1

Topological Properties
Globularity: 0.00956425	Sterimol/B1: 2.87503	Sterimol/B2: 2.92419	Sterimol/B3: 3.29239
Sterimol/B4: 5.52758	Sterimol/L: 20.2817

Surface and Volume Properties
Accessible surface: 610.498	Positive charged surface: 327.67	Negative charged surface: 282.827	Volume: 302.5
Hydrophobic surface: 516.244	Hydrophilic surface: 94.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.