MMsINC Database Search


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MMsINC code: MMs02782365

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1

InChI:

InChI=1/C25H21NO3/c1-29-20-12-7-11-19(16-20)25(28)26-24(18-9-3-2-4-10-18)23-21-13-6-5-8-17(21)14-15-22(23)27/h2-16,24,27H,1H3,(H,26,28)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.807 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.63312	SlogP: 5.1689	Reactive groups: 0

Topological Properties
Globularity: 0.165464	Sterimol/B1: 3.77619	Sterimol/B2: 3.92241	Sterimol/B3: 5.97904
Sterimol/B4: 7.80406	Sterimol/L: 17.2256

Surface and Volume Properties
Accessible surface: 643.131	Positive charged surface: 370.179	Negative charged surface: 264.661	Volume: 375
Hydrophobic surface: 583.449	Hydrophilic surface: 59.682

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.