MMsINC Database Search


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MMsINC code: MMs00778766

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1cc(ccc1OC)\C=C/1\C(=O)N(c2ccc(cc2)CC)C(=O)NC\1=O

InChI:

InChI=1/C20H17ClN2O4/c1-3-12-4-7-14(8-5-12)23-19(25)15(18(24)22-20(23)26)10-13-6-9-17(27-2)16(21)11-13/h4-11H,3H2,1-2H3,(H,22,24,26)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9748 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.30278	SlogP: 3.57737	Reactive groups: 0

Topological Properties
Globularity: 0.0684337	Sterimol/B1: 2.98875	Sterimol/B2: 3.9662	Sterimol/B3: 5.17707
Sterimol/B4: 8.50955	Sterimol/L: 16.3547

Surface and Volume Properties
Accessible surface: 619.391	Positive charged surface: 361.32	Negative charged surface: 258.07	Volume: 344.125
Hydrophobic surface: 470.655	Hydrophilic surface: 148.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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.