MMsINC Database Search


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MMsINC code: MMs02630887

Type: Neutral
Formula: C₁₉H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)C=1OC(=O)/C(/N=1)=C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C19H14ClNO2/c1-13(10-14-6-3-2-4-7-14)11-17-19(22)23-18(21-17)15-8-5-9-16(20)12-15/h2-12H,1H3/b13-10-,17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.844 kcal/mol

Physical Properties
Molecular Weight: 323.779 g/mol	logS: -6.94097	SlogP: 4.6308	Reactive groups: 0

Topological Properties
Globularity: 0.0675745	Sterimol/B1: 1.969	Sterimol/B2: 3.91151	Sterimol/B3: 3.93945
Sterimol/B4: 8.82518	Sterimol/L: 15.7676

Surface and Volume Properties
Accessible surface: 568.702	Positive charged surface: 278.609	Negative charged surface: 290.094	Volume: 302.5
Hydrophobic surface: 507.561	Hydrophilic surface: 61.141

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.