MMsINC Database Search


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MMsINC code: MMs01728699

Type: Neutral
Formula: C₁₈H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C\1=NOC(=O)/C/1=C/c1ccc(OCC)cc1

InChI:

InChI=1/C18H14ClNO3/c1-2-22-15-9-3-12(4-10-15)11-16-17(20-23-18(16)21)13-5-7-14(19)8-6-13/h3-11H,2H2,1H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.805 kcal/mol

Physical Properties
Molecular Weight: 327.767 g/mol	logS: -6.16889	SlogP: 4.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0868406	Sterimol/B1: 3.14805	Sterimol/B2: 3.83882	Sterimol/B3: 4.4733
Sterimol/B4: 5.9111	Sterimol/L: 14.6718

Surface and Volume Properties
Accessible surface: 510.608	Positive charged surface: 261.246	Negative charged surface: 249.361	Volume: 293.375
Hydrophobic surface: 396.363	Hydrophilic surface: 114.245

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

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Ions/Tautomers related molecules: no related molecules available.