MMsINC Database Search


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MMsINC code: MMs01264478

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)c2cc(n(Cc3cc4OCOc4cc3)c2C)C)=O)c(OC)cc1N

InChI:

InChI=1/C24H23ClN2O6/c1-13-6-16(14(2)27(13)10-15-4-5-21-23(7-15)33-12-32-21)20(28)11-31-24(29)17-8-18(25)19(26)9-22(17)30-3/h4-9H,10-12,26H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.941 kcal/mol

Physical Properties
Molecular Weight: 470.909 g/mol	logS: -5.05842	SlogP: 4.43224	Reactive groups: 0

Topological Properties
Globularity: 0.0613117	Sterimol/B1: 2.43282	Sterimol/B2: 2.86194	Sterimol/B3: 6.63534
Sterimol/B4: 8.66706	Sterimol/L: 21.5119

Surface and Volume Properties
Accessible surface: 742.41	Positive charged surface: 466.343	Negative charged surface: 276.068	Volume: 421.375
Hydrophobic surface: 553.036	Hydrophilic surface: 189.374

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.