MMsINC Database Search


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MMsINC code: MMs00449325

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OC)=O)c1C

InChI:

InChI=1/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.956 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.26526	SlogP: 4.01569	Reactive groups: 1

Topological Properties
Globularity: 0.109178	Sterimol/B1: 2.45803	Sterimol/B2: 4.17153	Sterimol/B3: 4.17664
Sterimol/B4: 10.2856	Sterimol/L: 16.6259

Surface and Volume Properties
Accessible surface: 624.736	Positive charged surface: 365.516	Negative charged surface: 256.46	Volume: 342.375
Hydrophobic surface: 553.071	Hydrophilic surface: 71.665

Pharmacophoric Properties
Hydrogen bond donors: 0	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.