MMsINC Database Search


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MMsINC code: MMs01578702

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C19H20ClNO4/c1-3-24-19(23)15-6-10-17(11-7-15)25-12-18(22)21-13(2)14-4-8-16(20)9-5-14/h4-11,13H,3,12H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4678 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.14617	SlogP: 3.8684	Reactive groups: 0

Topological Properties
Globularity: 0.0257739	Sterimol/B1: 3.21306	Sterimol/B2: 3.56154	Sterimol/B3: 3.65668
Sterimol/B4: 7.41013	Sterimol/L: 20.6539

Surface and Volume Properties
Accessible surface: 657.531	Positive charged surface: 369.093	Negative charged surface: 288.438	Volume: 342.625
Hydrophobic surface: 530.556	Hydrophilic surface: 126.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.