MMsINC Database Search


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MMsINC code: MMs02577498

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1ccc(NC(=O)C(OC(=O)CCN2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-12(18(25)22-14-8-6-13(21)7-9-14)28-17(24)10-11-23-19(26)15-4-2-3-5-16(15)20(23)27/h2-9,12H,10-11H2,1H3,(H,22,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8416 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.28275	SlogP: 2.8965	Reactive groups: 1

Topological Properties
Globularity: 0.0385296	Sterimol/B1: 2.17015	Sterimol/B2: 2.86375	Sterimol/B3: 4.42382
Sterimol/B4: 7.83583	Sterimol/L: 21.4635

Surface and Volume Properties
Accessible surface: 671.782	Positive charged surface: 340.541	Negative charged surface: 331.241	Volume: 351.75
Hydrophobic surface: 504.493	Hydrophilic surface: 167.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.