MMsINC Database Search


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MMsINC code: MMs01487339

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1n(ccc1)C

InChI:

InChI=1/C20H15NO4/c1-21-10-4-7-16(21)20(23)24-12-14-11-18(22)25-17-9-8-13-5-2-3-6-15(13)19(14)17/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.37 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -5.32469	SlogP: 3.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0177718	Sterimol/B1: 2.63967	Sterimol/B2: 2.75596	Sterimol/B3: 4.4212
Sterimol/B4: 6.59509	Sterimol/L: 16.0611

Surface and Volume Properties
Accessible surface: 556.128	Positive charged surface: 292.362	Negative charged surface: 254.764	Volume: 309.25
Hydrophobic surface: 424.159	Hydrophilic surface: 131.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.