MMsINC Database Search


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MMsINC code: MMs01565238

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₆

SMILES:

Clc1ccccc1NC(=O)CN(C(=O)COC(=O)c1cc2OCCOc2cc1)C

InChI:

InChI=1/C20H19ClN2O6/c1-23(11-18(24)22-15-5-3-2-4-14(15)21)19(25)12-29-20(26)13-6-7-16-17(10-13)28-9-8-27-16/h2-7,10H,8-9,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.819 kcal/mol

Physical Properties
Molecular Weight: 418.833 g/mol	logS: -4.81351	SlogP: 2.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0346133	Sterimol/B1: 2.37718	Sterimol/B2: 2.46759	Sterimol/B3: 4.38211
Sterimol/B4: 8.09696	Sterimol/L: 21.3765

Surface and Volume Properties
Accessible surface: 687.767	Positive charged surface: 430.282	Negative charged surface: 257.485	Volume: 365.5
Hydrophobic surface: 563.994	Hydrophilic surface: 123.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.