MMsINC Database Search


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MMsINC code: MMs00357412

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)\C=C/1\N=C(OC\1=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6846 kcal/mol

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

Topological Properties
Globularity: 0.00364948	Sterimol/B1: 2.2848	Sterimol/B2: 2.52534	Sterimol/B3: 4.96319
Sterimol/B4: 5.55134	Sterimol/L: 17.1578

Surface and Volume Properties
Accessible surface: 523.583	Positive charged surface: 239.143	Negative charged surface: 284.44	Volume: 272.25
Hydrophobic surface: 445.457	Hydrophilic surface: 78.126

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.