MMsINC Database Search


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MMsINC code: MMs01595929

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₅

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1oc2c(cccc2)c1COC)C

InChI:

InChI=1/C19H17ClN2O5/c1-11(18(23)22-16-8-7-12(20)9-21-16)26-19(24)17-14(10-25-2)13-5-3-4-6-15(13)27-17/h3-9,11H,10H2,1-2H3,(H,21,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5161 kcal/mol

Physical Properties
Molecular Weight: 388.807 g/mol	logS: -5.59211	SlogP: 4.078	Reactive groups: 0

Topological Properties
Globularity: 0.0514431	Sterimol/B1: 2.05737	Sterimol/B2: 4.47935	Sterimol/B3: 6.32642
Sterimol/B4: 7.02347	Sterimol/L: 19.3682

Surface and Volume Properties
Accessible surface: 661.742	Positive charged surface: 398.867	Negative charged surface: 257.193	Volume: 345.625
Hydrophobic surface: 536.526	Hydrophilic surface: 125.216

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.