MMsINC Database Search


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MMsINC code: MMs00946546

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)CC=1C(Oc2c(ccc(OC)c2C)C=1C)=O

InChI:

InChI=1/C21H20ClNO4/c1-12-16-7-8-18(26-3)13(2)20(16)27-21(25)17(12)10-19(24)23-11-14-5-4-6-15(22)9-14/h4-9H,10-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1468 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.87852	SlogP: 4.32242	Reactive groups: 0

Topological Properties
Globularity: 0.0300066	Sterimol/B1: 2.15374	Sterimol/B2: 2.58382	Sterimol/B3: 4.12665
Sterimol/B4: 6.70886	Sterimol/L: 20.5556

Surface and Volume Properties
Accessible surface: 651.547	Positive charged surface: 391.351	Negative charged surface: 260.196	Volume: 355.125
Hydrophobic surface: 559.43	Hydrophilic surface: 92.117

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.