MMsINC Database Search


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MMsINC code: MMs02573101

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2ccc(cc2C)C)=O)C)cc1

InChI:

InChI=1/C19H20ClNO4/c1-12-4-9-17(13(2)10-12)21-18(22)11-24-19(23)14(3)25-16-7-5-15(20)6-8-16/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.06 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.53575	SlogP: 3.90604	Reactive groups: 0

Topological Properties
Globularity: 0.027304	Sterimol/B1: 2.45931	Sterimol/B2: 3.29518	Sterimol/B3: 3.96248
Sterimol/B4: 6.31998	Sterimol/L: 21.241

Surface and Volume Properties
Accessible surface: 659.403	Positive charged surface: 360.37	Negative charged surface: 299.034	Volume: 339.375
Hydrophobic surface: 559.187	Hydrophilic surface: 100.216

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.