MMsINC Database Search


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MMsINC code: MMs00363532

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O1c2c(C=C(c3ccc(\N=C\c4cccc(C)c4O)cc3)C1=O)cccc2

InChI:

InChI=1/C23H17NO3/c1-15-5-4-7-18(22(15)25)14-24-19-11-9-16(10-12-19)20-13-17-6-2-3-8-21(17)27-23(20)26/h2-14,25H,1H3/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.794 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.27175	SlogP: 4.91082	Reactive groups: 0

Topological Properties
Globularity: 0.0403266	Sterimol/B1: 2.27092	Sterimol/B2: 3.77272	Sterimol/B3: 4.55997
Sterimol/B4: 6.21872	Sterimol/L: 20.6304

Surface and Volume Properties
Accessible surface: 631.48	Positive charged surface: 359.442	Negative charged surface: 272.038	Volume: 343.5
Hydrophobic surface: 532.857	Hydrophilic surface: 98.623

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.