MMsINC Database Search


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MMsINC code: MMs00555647

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C16H16ClNO3/c1-4-21-16(20)14-9(2)13(10(3)18-14)15(19)11-5-7-12(17)8-6-11/h5-8,18H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2627 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -3.97092	SlogP: 3.69264	Reactive groups: 0

Topological Properties
Globularity: 0.107698	Sterimol/B1: 3.72701	Sterimol/B2: 3.94673	Sterimol/B3: 4.94741
Sterimol/B4: 5.33114	Sterimol/L: 16.8019

Surface and Volume Properties
Accessible surface: 557.694	Positive charged surface: 301.621	Negative charged surface: 256.073	Volume: 286.5
Hydrophobic surface: 443.29	Hydrophilic surface: 114.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.