MMsINC Database Search


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MMsINC code: MMs01628243

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)\C=C\C(=O)Nc1cc(OC)c(OC)cc1C

InChI:

InChI=1/C18H18ClNO3/c1-12-9-16(22-2)17(23-3)11-15(12)20-18(21)8-7-13-5-4-6-14(19)10-13/h4-11H,1-3H3,(H,20,21)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6655 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.85621	SlogP: 4.31752	Reactive groups: 0

Topological Properties
Globularity: 0.0144976	Sterimol/B1: 2.00824	Sterimol/B2: 2.45161	Sterimol/B3: 3.31361
Sterimol/B4: 8.85499	Sterimol/L: 18.7275

Surface and Volume Properties
Accessible surface: 598.271	Positive charged surface: 363.569	Negative charged surface: 234.702	Volume: 313.25
Hydrophobic surface: 548.174	Hydrophilic surface: 50.097

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.