MMsINC Database Search


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MMsINC code: MMs00187431

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C20H17ClN2O4/c1-3-26-20(25)13-7-6-8-14(11-13)22-19(24)17-12(2)27-23-18(17)15-9-4-5-10-16(15)21/h4-11H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4646 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.15302	SlogP: 4.73242	Reactive groups: 0

Topological Properties
Globularity: 0.091218	Sterimol/B1: 2.97521	Sterimol/B2: 4.42984	Sterimol/B3: 5.7966
Sterimol/B4: 6.20155	Sterimol/L: 16.5401

Surface and Volume Properties
Accessible surface: 641.034	Positive charged surface: 335.033	Negative charged surface: 306.001	Volume: 348.75
Hydrophobic surface: 531.429	Hydrophilic surface: 109.605

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.