MMsINC Database Search


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MMsINC code: MMs00567725

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)NC(CC(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20ClNO4/c1-3-25-18(22)12-17(13-6-10-16(24-2)11-7-13)21-19(23)14-4-8-15(20)9-5-14/h4-11,17H,3,12H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0404 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.70088	SlogP: 3.8684	Reactive groups: 1

Topological Properties
Globularity: 0.0777858	Sterimol/B1: 2.39741	Sterimol/B2: 2.407	Sterimol/B3: 4.96691
Sterimol/B4: 11.4318	Sterimol/L: 17.4555

Surface and Volume Properties
Accessible surface: 643.198	Positive charged surface: 378.634	Negative charged surface: 264.565	Volume: 337
Hydrophobic surface: 551.816	Hydrophilic surface: 91.382

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