MMsINC Database Search


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MMsINC code: MMs02186613

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

InChI=1/C20H16ClNO3/c1-2-22-16-6-4-3-5-15(16)19(24)18(20(22)25)17(23)12-9-13-7-10-14(21)11-8-13/h3-12,24H,2H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0376 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -5.45944	SlogP: 4.2581	Reactive groups: 1

Topological Properties
Globularity: 0.0124501	Sterimol/B1: 2.06853	Sterimol/B2: 2.55965	Sterimol/B3: 3.41486
Sterimol/B4: 8.07018	Sterimol/L: 18.0378

Surface and Volume Properties
Accessible surface: 590.646	Positive charged surface: 301.396	Negative charged surface: 289.251	Volume: 322.75
Hydrophobic surface: 494.087	Hydrophilic surface: 96.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.