MMsINC Database Search


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MMsINC code: MMs01699799

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2C(=O)C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.348 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.13267	SlogP: 4.3387	Reactive groups: 0

Topological Properties
Globularity: 0.230022	Sterimol/B1: 2.29948	Sterimol/B2: 4.65709	Sterimol/B3: 6.1754
Sterimol/B4: 6.71865	Sterimol/L: 14.0058

Surface and Volume Properties
Accessible surface: 565.878	Positive charged surface: 294.415	Negative charged surface: 271.463	Volume: 306.375
Hydrophobic surface: 488.878	Hydrophilic surface: 77

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.