MMsINC Database Search


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MMsINC code: MMs00673889

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H16ClNO3/c1-24-15-8-6-14(7-9-15)22-20(23)13-11-16-10-12-19(25-16)17-4-2-3-5-18(17)21/h2-13H,1H3,(H,22,23)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5145 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.79211	SlogP: 5.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0197129	Sterimol/B1: 3.16759	Sterimol/B2: 3.47232	Sterimol/B3: 4.56993
Sterimol/B4: 5.02895	Sterimol/L: 20.6485

Surface and Volume Properties
Accessible surface: 629.166	Positive charged surface: 350.259	Negative charged surface: 278.907	Volume: 328.25
Hydrophobic surface: 570.565	Hydrophilic surface: 58.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.