MMsINC Database Search


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MMsINC code: MMs03416262

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17NO2/c24-22(25)21-20(17-13-7-8-14-18(17)23-21)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,23H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.075 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -5.24249	SlogP: 5.0463	Reactive groups: 0

Topological Properties
Globularity: 0.265581	Sterimol/B1: 2.29788	Sterimol/B2: 3.92904	Sterimol/B3: 4.92081
Sterimol/B4: 9.11017	Sterimol/L: 12.7059

Surface and Volume Properties
Accessible surface: 543.989	Positive charged surface: 314.348	Negative charged surface: 227.138	Volume: 320
Hydrophobic surface: 442.138	Hydrophilic surface: 101.851

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules

MMs03416263
PUBCHEM-ZINC05850091