MMsINC Database Search


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MMsINC code: MMs00612127

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C17H16ClNO4/c1-11-9-12(18)7-8-15(11)23-10-16(20)19-14-6-4-3-5-13(14)17(21)22-2/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9785 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.70818	SlogP: 3.45252	Reactive groups: 0

Topological Properties
Globularity: 0.0211673	Sterimol/B1: 2.57029	Sterimol/B2: 3.59886	Sterimol/B3: 3.62297
Sterimol/B4: 7.0949	Sterimol/L: 17.1356

Surface and Volume Properties
Accessible surface: 588.567	Positive charged surface: 342.875	Negative charged surface: 245.692	Volume: 302.5
Hydrophobic surface: 520.704	Hydrophilic surface: 67.863

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.