MMsINC Database Search


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MMsINC code: MMs01621918

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C17H18ClNO3/c1-10-5-6-14(11(2)7-10)19-17(20)12-8-13(18)16(22-4)15(9-12)21-3/h5-9H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8732 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.82431	SlogP: 4.22634	Reactive groups: 0

Topological Properties
Globularity: 0.0298531	Sterimol/B1: 2.79208	Sterimol/B2: 3.30093	Sterimol/B3: 4.02894
Sterimol/B4: 6.40526	Sterimol/L: 17.1692

Surface and Volume Properties
Accessible surface: 574.745	Positive charged surface: 363.219	Negative charged surface: 211.526	Volume: 301.375
Hydrophobic surface: 529.004	Hydrophilic surface: 45.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.