MMsINC Database Search


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MMsINC code: MMs00730930

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

o1cccc1C(NC(=O)Cc1ccccc1)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C23H19NO3/c25-19-13-12-17-9-4-5-10-18(17)22(19)23(20-11-6-14-27-20)24-21(26)15-16-7-2-1-3-8-16/h1-14,23,25H,15H2,(H,24,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3455 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -6.39578	SlogP: 4.68217	Reactive groups: 0

Topological Properties
Globularity: 0.168907	Sterimol/B1: 3.53058	Sterimol/B2: 3.80385	Sterimol/B3: 5.43344
Sterimol/B4: 7.63989	Sterimol/L: 16.3801

Surface and Volume Properties
Accessible surface: 625.923	Positive charged surface: 333.598	Negative charged surface: 283.469	Volume: 349.75
Hydrophobic surface: 570.522	Hydrophilic surface: 55.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.