MMsINC Database Search


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MMsINC code: MMs02242824

Type: Neutral
Formula: C₁₉H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(OC=C)=O

InChI:

InChI=1/C19H18ClNO4/c1-2-24-18(22)17(12-14-8-10-16(20)11-9-14)21-19(23)25-13-15-6-4-3-5-7-15/h2-11,17H,1,12-13H2,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2607 kcal/mol

Physical Properties
Molecular Weight: 359.809 g/mol	logS: -4.75111	SlogP: 4.13057	Reactive groups: 1

Topological Properties
Globularity: 0.0611462	Sterimol/B1: 2.51394	Sterimol/B2: 3.31286	Sterimol/B3: 3.67608
Sterimol/B4: 12.1452	Sterimol/L: 16.5441

Surface and Volume Properties
Accessible surface: 650.904	Positive charged surface: 319.622	Negative charged surface: 331.283	Volume: 333.25
Hydrophobic surface: 531.565	Hydrophilic surface: 119.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.