MMsINC Database Search


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MMsINC code: MMs00946519

Type: Neutral
Formula: C₂₀H₁₈ClNO₅

SMILES:

Clc1cc2c(OC(=O)C(CC(=O)NCc3cc(OC)ccc3)=C2C)cc1O

InChI:

InChI=1/C20H18ClNO5/c1-11-14-7-16(21)17(23)9-18(14)27-20(25)15(11)8-19(24)22-10-12-4-3-5-13(6-12)26-2/h3-7,9,23H,8,10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9364 kcal/mol

Physical Properties
Molecular Weight: 387.819 g/mol	logS: -5.3561	SlogP: 3.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0263118	Sterimol/B1: 2.50972	Sterimol/B2: 2.51106	Sterimol/B3: 4.12477
Sterimol/B4: 6.43902	Sterimol/L: 20.2976

Surface and Volume Properties
Accessible surface: 644.256	Positive charged surface: 373.088	Negative charged surface: 271.168	Volume: 344.5
Hydrophobic surface: 491.181	Hydrophilic surface: 153.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.