MMsINC Database Search


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MMsINC code: MMs00623272

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

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

InChI:

InChI=1/C18H18ClNO4/c1-18(2,24-13-10-8-12(19)9-11-13)17(22)20-15-7-5-4-6-14(15)16(21)23-3/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)=141.781 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.20213	SlogP: 3.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0610373	Sterimol/B1: 1.97239	Sterimol/B2: 3.38251	Sterimol/B3: 4.66552
Sterimol/B4: 7.80233	Sterimol/L: 16.3357

Surface and Volume Properties
Accessible surface: 579.475	Positive charged surface: 329.368	Negative charged surface: 250.107	Volume: 317.625
Hydrophobic surface: 495.21	Hydrophilic surface: 84.265

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.