MMsINC Database Search


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MMsINC code: MMs00351446

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C17H11Cl2NO2/c1-10-3-2-4-12(7-10)16-20-15(17(21)22-16)8-11-5-6-13(18)9-14(11)19/h2-9H,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3646 kcal/mol

Physical Properties
Molecular Weight: 332.186 g/mol	logS: -6.99951	SlogP: 4.64632	Reactive groups: 0

Topological Properties
Globularity: 0.00610516	Sterimol/B1: 2.52939	Sterimol/B2: 2.53184	Sterimol/B3: 5.55033
Sterimol/B4: 5.63001	Sterimol/L: 15.9077

Surface and Volume Properties
Accessible surface: 538.889	Positive charged surface: 219.61	Negative charged surface: 319.278	Volume: 286.875
Hydrophobic surface: 461.734	Hydrophilic surface: 77.155

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.