MMsINC Database Search


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MMsINC code: MMs01568744

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

o1c2c(nc1\C=C\c1ccc(cc1)C(OC)=O)cc(cc2)-c1ccccc1

InChI:

InChI=1/C23H17NO3/c1-26-23(25)18-10-7-16(8-11-18)9-14-22-24-20-15-19(12-13-21(20)27-22)17-5-3-2-4-6-17/h2-15H,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5116 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.9021	SlogP: 5.4518	Reactive groups: 0

Topological Properties
Globularity: 0.000962914	Sterimol/B1: 2.37444	Sterimol/B2: 2.37555	Sterimol/B3: 3.16239
Sterimol/B4: 6.13819	Sterimol/L: 22.8197

Surface and Volume Properties
Accessible surface: 655.159	Positive charged surface: 359.811	Negative charged surface: 283.439	Volume: 347.125
Hydrophobic surface: 568.226	Hydrophilic surface: 86.933

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.