MMsINC Database Search


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MMsINC code: MMs00712605

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₅

SMILES:

Clc1ccccc1C(=O)COC(=O)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C20H19ClN2O5/c21-16-9-5-4-8-15(16)17(24)13-28-20(27)12-23-19(26)11-22-18(25)10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.404 kcal/mol

Physical Properties
Molecular Weight: 402.834 g/mol	logS: -5.00676	SlogP: 1.54097	Reactive groups: 1

Topological Properties
Globularity: 0.0145464	Sterimol/B1: 3.1475	Sterimol/B2: 3.61711	Sterimol/B3: 3.61949
Sterimol/B4: 5.96865	Sterimol/L: 24.2127

Surface and Volume Properties
Accessible surface: 709.389	Positive charged surface: 403.804	Negative charged surface: 305.585	Volume: 362.625
Hydrophobic surface: 534.284	Hydrophilic surface: 175.105

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.