MMsINC Database Search


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MMsINC code: MMs00234573

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(OC)c(NC(=O)CCC)cc1OC

InChI:

InChI=1/C19H21ClN2O4/c1-4-5-18(23)21-14-10-17(26-3)15(11-16(14)25-2)22-19(24)12-6-8-13(20)9-7-12/h6-11H,4-5H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.052 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -5.11636	SlogP: 4.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0321614	Sterimol/B1: 2.46538	Sterimol/B2: 3.874	Sterimol/B3: 5.55932
Sterimol/B4: 6.62576	Sterimol/L: 20.747

Surface and Volume Properties
Accessible surface: 658.164	Positive charged surface: 437.245	Negative charged surface: 220.919	Volume: 349.625
Hydrophobic surface: 555.408	Hydrophilic surface: 102.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.