MMsINC Database Search


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MMsINC code: MMs01229496

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1cc2c(oc(C(=O)NCc3ccc(OC)cc3)c2C)cc1

InChI:

InChI=1/C18H16ClNO3/c1-11-15-9-13(19)5-8-16(15)23-17(11)18(21)20-10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4917 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -5.8423	SlogP: 4.59962	Reactive groups: 0

Topological Properties
Globularity: 0.0428679	Sterimol/B1: 2.17621	Sterimol/B2: 3.06657	Sterimol/B3: 4.39862
Sterimol/B4: 7.71791	Sterimol/L: 18.9396

Surface and Volume Properties
Accessible surface: 590.139	Positive charged surface: 342.352	Negative charged surface: 241.86	Volume: 304.5
Hydrophobic surface: 527.202	Hydrophilic surface: 62.937

Pharmacophoric Properties
Hydrogen bond donors: 1	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.