MMsINC Database Search


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MMsINC code: MMs01265299

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)c2cc(n(c2C)-c2cc3OCOc3cc2)C)=O)c(OC)cc1N

InChI:

InChI=1/C23H21ClN2O6/c1-12-6-15(13(2)26(12)14-4-5-20-22(7-14)32-11-31-20)19(27)10-30-23(28)16-8-17(24)18(25)9-21(16)29-3/h4-9H,10-11,25H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.577 kcal/mol

Physical Properties
Molecular Weight: 456.882 g/mol	logS: -5.11438	SlogP: 4.10674	Reactive groups: 0

Topological Properties
Globularity: 0.0197803	Sterimol/B1: 2.29818	Sterimol/B2: 3.4285	Sterimol/B3: 3.72428
Sterimol/B4: 8.91197	Sterimol/L: 22.23

Surface and Volume Properties
Accessible surface: 732.038	Positive charged surface: 459.633	Negative charged surface: 272.404	Volume: 406.75
Hydrophobic surface: 552.67	Hydrophilic surface: 179.368

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.