MMsINC Database Search


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MMsINC code: MMs01618737

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(NC(=O)COc2cc(ccc2)C(=O)C)c(cc1)C

InChI:

InChI=1/C17H16ClNO3/c1-11-6-7-14(18)9-16(11)19-17(21)10-22-15-5-3-4-13(8-15)12(2)20/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0985 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.63872	SlogP: 3.86852	Reactive groups: 0

Topological Properties
Globularity: 0.0121165	Sterimol/B1: 2.1894	Sterimol/B2: 2.29994	Sterimol/B3: 3.21252
Sterimol/B4: 7.93445	Sterimol/L: 17.9651

Surface and Volume Properties
Accessible surface: 570.949	Positive charged surface: 294.982	Negative charged surface: 275.967	Volume: 294.875
Hydrophobic surface: 484.902	Hydrophilic surface: 86.047

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.