MMsINC Database Search


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MMsINC code: MMs01481273

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C23H17NO5/c25-20-12-17(22-18-9-5-4-6-15(18)10-11-19(22)29-20)14-28-21(26)13-24-23(27)16-7-2-1-3-8-16/h1-12H,13-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.273 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -7.00711	SlogP: 3.1154	Reactive groups: 1

Topological Properties
Globularity: 0.0098537	Sterimol/B1: 2.5443	Sterimol/B2: 3.04852	Sterimol/B3: 4.42226
Sterimol/B4: 7.90139	Sterimol/L: 19.663

Surface and Volume Properties
Accessible surface: 649.821	Positive charged surface: 337.979	Negative charged surface: 303.186	Volume: 353.25
Hydrophobic surface: 497.96	Hydrophilic surface: 151.861

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.