MMsINC Database Search


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MMsINC code: MMs03095074

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(cc(OC(=O)CNC(=O)c1ccccc1)c2)C

InChI:

InChI=1/C23H17NO5/c1-14-11-16(28-20(25)13-24-22(26)15-7-3-2-4-8-15)12-19-21(14)17-9-5-6-10-18(17)23(27)29-19/h2-12H,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.325 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -7.45211	SlogP: 3.53002	Reactive groups: 0

Topological Properties
Globularity: 0.0438465	Sterimol/B1: 2.4654	Sterimol/B2: 2.5512	Sterimol/B3: 5.25651
Sterimol/B4: 7.35976	Sterimol/L: 20.7561

Surface and Volume Properties
Accessible surface: 648.107	Positive charged surface: 346.416	Negative charged surface: 292.92	Volume: 356.625
Hydrophobic surface: 504.289	Hydrophilic surface: 143.818

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.