MMsINC Database Search


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MMsINC code: MMs01508368

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccc(cc2)C(OCC)=O)C)cc1

InChI:

InChI=1/C19H20ClNO4/c1-4-24-19(23)14-5-8-16(9-6-14)21-18(22)13(3)25-17-10-7-15(20)11-12(17)2/h5-11,13H,4H2,1-3H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2677 kcal/mol

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

Topological Properties
Globularity: 0.0342588	Sterimol/B1: 2.58255	Sterimol/B2: 3.64671	Sterimol/B3: 5.02313
Sterimol/B4: 5.05925	Sterimol/L: 21.895

Surface and Volume Properties
Accessible surface: 656.256	Positive charged surface: 369.155	Negative charged surface: 287.1	Volume: 338.375
Hydrophobic surface: 536.632	Hydrophilic surface: 119.624

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.