MMsINC Database Search


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MMsINC code: MMs01505969

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20ClNO4/c24-20-13-11-17(12-14-20)15-25-21(26)16-29-22(27)23(28,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,28H,15-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.908 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.00673	SlogP: 4.0134	Reactive groups: 0

Topological Properties
Globularity: 0.0717197	Sterimol/B1: 2.27663	Sterimol/B2: 3.36126	Sterimol/B3: 4.72258
Sterimol/B4: 9.24553	Sterimol/L: 19.5687

Surface and Volume Properties
Accessible surface: 699.646	Positive charged surface: 364.643	Negative charged surface: 335.003	Volume: 382.75
Hydrophobic surface: 597.51	Hydrophilic surface: 102.136

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.