MMsINC Database Search


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MMsINC code: MMs02154499

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(OC(C(OCC)=O)C)ccc1C

InChI:

InChI=1/C19H20ClNO4/c1-4-24-19(23)13(3)25-16-10-5-12(2)17(11-16)21-18(22)14-6-8-15(20)9-7-14/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.075 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.3626	SlogP: 4.23112	Reactive groups: 0

Topological Properties
Globularity: 0.0332022	Sterimol/B1: 2.68967	Sterimol/B2: 4.06224	Sterimol/B3: 4.40038
Sterimol/B4: 6.67265	Sterimol/L: 21.0425

Surface and Volume Properties
Accessible surface: 647.449	Positive charged surface: 355.937	Negative charged surface: 291.512	Volume: 338.375
Hydrophobic surface: 529.244	Hydrophilic surface: 118.205

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.