MMsINC Database Search


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MMsINC code: MMs00646591

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(CC(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21NO3/c27-22-16-15-18-9-7-8-14-21(18)24(22)25(19-10-3-1-4-11-19)26-23(28)17-29-20-12-5-2-6-13-20/h1-16,25,27H,17H2,(H,26,28)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.121 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.65956	SlogP: 4.9255	Reactive groups: 0

Topological Properties
Globularity: 0.149295	Sterimol/B1: 2.5515	Sterimol/B2: 4.78186	Sterimol/B3: 5.1561
Sterimol/B4: 9.05349	Sterimol/L: 17.584

Surface and Volume Properties
Accessible surface: 655.627	Positive charged surface: 357.928	Negative charged surface: 288.654	Volume: 377.25
Hydrophobic surface: 590.793	Hydrophilic surface: 64.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.