MMsINC Database Search


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MMsINC code: MMs01824891

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C\1=NOC(=O)/C/1=C\c1ccc(OCC)cc1OCC

InChI:

InChI=1/C20H18ClNO4/c1-3-24-16-10-7-14(18(12-16)25-4-2)11-17-19(22-26-20(17)23)13-5-8-15(21)9-6-13/h5-12H,3-4H2,1-2H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.398 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -6.54648	SlogP: 4.4819	Reactive groups: 0

Topological Properties
Globularity: 0.0608048	Sterimol/B1: 3.48454	Sterimol/B2: 4.07408	Sterimol/B3: 4.13134
Sterimol/B4: 7.83886	Sterimol/L: 18.4415

Surface and Volume Properties
Accessible surface: 640.04	Positive charged surface: 354.526	Negative charged surface: 285.514	Volume: 340.125
Hydrophobic surface: 512.743	Hydrophilic surface: 127.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.