MMsINC Database Search


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MMsINC code: MMs02390064

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

OC(c1ccccc1)(c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H17NO/c23-21(17-10-3-1-4-11-17,18-12-5-2-6-13-18)20-15-16-9-7-8-14-19(16)22-20/h1-15,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6747 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.13452	SlogP: 4.7636	Reactive groups: 0

Topological Properties
Globularity: 0.259302	Sterimol/B1: 2.37803	Sterimol/B2: 3.40512	Sterimol/B3: 4.79121
Sterimol/B4: 9.32804	Sterimol/L: 13.2187

Surface and Volume Properties
Accessible surface: 540.118	Positive charged surface: 287.928	Negative charged surface: 247.002	Volume: 301.875
Hydrophobic surface: 512.935	Hydrophilic surface: 27.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.