MMsINC Database Search


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MMsINC code: MMs00602685

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(OC)c(NC(=O)c2ccc(NC(=O)C)cc2)cc1OC

InChI:

InChI=1/C17H17ClN2O4/c1-10(21)19-12-6-4-11(5-7-12)17(22)20-14-9-15(23-2)13(18)8-16(14)24-3/h4-9H,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.402 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.39937	SlogP: 3.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0124588	Sterimol/B1: 2.52806	Sterimol/B2: 2.79075	Sterimol/B3: 5.52501
Sterimol/B4: 6.43396	Sterimol/L: 18.4389

Surface and Volume Properties
Accessible surface: 597.054	Positive charged surface: 379.229	Negative charged surface: 217.825	Volume: 313.5
Hydrophobic surface: 505.537	Hydrophilic surface: 91.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.