MMsINC Database Search


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MMsINC code: MMs00085408

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)\C=C\1/N=C(OC/1=O)c1ccccc1C

InChI:

InChI=1/C17H12ClNO2/c1-11-4-2-3-5-14(11)16-19-15(17(20)21-16)10-12-6-8-13(18)9-7-12/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.81 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -6.26522	SlogP: 3.99292	Reactive groups: 0

Topological Properties
Globularity: 0.0194905	Sterimol/B1: 2.31816	Sterimol/B2: 2.53739	Sterimol/B3: 2.9355
Sterimol/B4: 6.0974	Sterimol/L: 17.5079

Surface and Volume Properties
Accessible surface: 517.137	Positive charged surface: 254.848	Negative charged surface: 262.289	Volume: 271.5
Hydrophobic surface: 461.396	Hydrophilic surface: 55.741

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.