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MMsINC code: MMs02693005

Type: Neutral
Formula: C₂₀H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)/C(=C\c1oc(cc1)-c1ccc(cc1)C(O)=O)/C#N

InChI:

InChI=1/C20H12ClNO3/c21-17-7-5-13(6-8-17)16(12-22)11-18-9-10-19(25-18)14-1-3-15(4-2-14)20(23)24/h1-11H,(H,23,24)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6363 kcal/mol

Physical Properties
Molecular Weight: 349.773 g/mol	logS: -6.86956	SlogP: 5.36238	Reactive groups: 0

Topological Properties
Globularity: 0.0477711	Sterimol/B1: 3.28226	Sterimol/B2: 3.53503	Sterimol/B3: 5.81357
Sterimol/B4: 5.92976	Sterimol/L: 16.8608

Surface and Volume Properties
Accessible surface: 543.604	Positive charged surface: 249.027	Negative charged surface: 294.577	Volume: 315.375
Hydrophobic surface: 375.163	Hydrophilic surface: 168.441

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02693006
PUBCHEM-ZINC00495838