MMsINC Database Search


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MMsINC code: MMs01755755

Type: Neutral
Formula: C₂₁H₁₈ClNO₆

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C21H18ClNO6/c1-12-8-19(24)28-17-10-18(16(22)9-15(12)17)29-20(25)13(2)23-21(26)27-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6049 kcal/mol

Physical Properties
Molecular Weight: 415.829 g/mol	logS: -6.52635	SlogP: 4.149	Reactive groups: 0

Topological Properties
Globularity: 0.0534861	Sterimol/B1: 2.73034	Sterimol/B2: 4.14378	Sterimol/B3: 5.46555
Sterimol/B4: 7.59185	Sterimol/L: 19.9623

Surface and Volume Properties
Accessible surface: 692.872	Positive charged surface: 361.333	Negative charged surface: 331.539	Volume: 367.375
Hydrophobic surface: 520.42	Hydrophilic surface: 172.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.