MMsINC Database Search


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MMsINC code: MMs00136024

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(CC)c1ccc(cc1)C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C19H17NO4/c1-3-24-14-10-8-13(9-11-14)18(21)20-12-16(19(22)23-2)15-6-4-5-7-17(15)20/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.278 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.48332	SlogP: 3.5151	Reactive groups: 0

Topological Properties
Globularity: 0.142179	Sterimol/B1: 2.56759	Sterimol/B2: 4.6167	Sterimol/B3: 6.6383
Sterimol/B4: 6.70761	Sterimol/L: 16.7782

Surface and Volume Properties
Accessible surface: 593.698	Positive charged surface: 360.354	Negative charged surface: 228.673	Volume: 312.25
Hydrophobic surface: 478.783	Hydrophilic surface: 114.915

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.