MMsINC Database Search


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MMsINC code: MMs03544424

Type: Neutral
Formula: C₂₄H₁₇NO₃

SMILES:

O\1c2c(ccc(OCc3ccccc3)c2)C(=O)/C/1=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H17NO3/c26-24-20-11-10-18(27-15-16-6-2-1-3-7-16)13-22(20)28-23(24)12-17-14-25-21-9-5-4-8-19(17)21/h1-14,25H,15H2/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.472 kcal/mol

Physical Properties
Molecular Weight: 367.404 g/mol	logS: -6.65667	SlogP: 5.6295	Reactive groups: 1

Topological Properties
Globularity: 0.0187916	Sterimol/B1: 2.86936	Sterimol/B2: 3.61712	Sterimol/B3: 3.61925
Sterimol/B4: 7.34391	Sterimol/L: 21.0833

Surface and Volume Properties
Accessible surface: 660.559	Positive charged surface: 345.635	Negative charged surface: 308.423	Volume: 354.625
Hydrophobic surface: 556.982	Hydrophilic surface: 103.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.