MMsINC Database Search


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MMsINC code: MMs00946554

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)CC=1C(Oc2c(ccc(OC)c2)C=1C)=O

InChI:

InChI=1/C20H18ClNO4/c1-12-16-7-6-15(25-2)9-18(16)26-20(24)17(12)10-19(23)22-11-13-4-3-5-14(21)8-13/h3-9H,10-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.487 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.71805	SlogP: 4.014	Reactive groups: 0

Topological Properties
Globularity: 0.0306646	Sterimol/B1: 2.28926	Sterimol/B2: 2.50408	Sterimol/B3: 4.16225
Sterimol/B4: 6.45918	Sterimol/L: 20.6246

Surface and Volume Properties
Accessible surface: 632.899	Positive charged surface: 356.503	Negative charged surface: 276.396	Volume: 337
Hydrophobic surface: 525.37	Hydrophilic surface: 107.529

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