MMsINC Database Search


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MMsINC code: MMs01618315

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1CN(C(=O)COc1cc2OC(=O)C=C(c2cc1)C)C

InChI:

InChI=1/C20H17Cl2NO4/c1-12-7-20(25)27-18-9-15(5-6-16(12)18)26-11-19(24)23(2)10-13-3-4-14(21)8-17(13)22/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.101 kcal/mol

Physical Properties
Molecular Weight: 406.265 g/mol	logS: -6.45484	SlogP: 4.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0670206	Sterimol/B1: 3.073	Sterimol/B2: 4.05191	Sterimol/B3: 4.99325
Sterimol/B4: 6.15406	Sterimol/L: 17.9691

Surface and Volume Properties
Accessible surface: 638.985	Positive charged surface: 319.527	Negative charged surface: 319.459	Volume: 353.25
Hydrophobic surface: 529.549	Hydrophilic surface: 109.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.