MMsINC Database Search


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MMsINC code: MMs00797244

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)C(=O)NCc2ccc(cc2)C(OC)=O)c(cc1)C

InChI:

InChI=1/C18H17ClN2O4/c1-11-3-8-14(19)9-15(11)21-17(23)16(22)20-10-12-4-6-13(7-5-12)18(24)25-2/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1901 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.80393	SlogP: 2.95632	Reactive groups: 0

Topological Properties
Globularity: 0.0306471	Sterimol/B1: 2.77216	Sterimol/B2: 3.41799	Sterimol/B3: 4.03715
Sterimol/B4: 7.8916	Sterimol/L: 19.7287

Surface and Volume Properties
Accessible surface: 633.279	Positive charged surface: 362.416	Negative charged surface: 270.863	Volume: 325
Hydrophobic surface: 501.539	Hydrophilic surface: 131.74

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.