MMsINC Database Search


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MMsINC code: MMs00119567

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc(C)c(cc2O)C)cc1

InChI:

InChI=1/C16H16ClNO3/c1-10-7-14(15(19)8-11(10)2)18-16(20)9-21-13-5-3-12(17)4-6-13/h3-8,19H,9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3649 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.75187	SlogP: 3.67994	Reactive groups: 0

Topological Properties
Globularity: 0.014686	Sterimol/B1: 2.13955	Sterimol/B2: 2.53659	Sterimol/B3: 2.95978
Sterimol/B4: 7.15923	Sterimol/L: 18.5512

Surface and Volume Properties
Accessible surface: 553.068	Positive charged surface: 300.91	Negative charged surface: 252.158	Volume: 281
Hydrophobic surface: 457.766	Hydrophilic surface: 95.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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.