MMsINC Database Search


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MMsINC code: MMs03303621

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

o1c(-c2ccc(cc2)C)c(nc1-c1ccccc1O)C

InChI:

InChI=1/C17H15NO2/c1-11-7-9-13(10-8-11)16-12(2)18-17(20-16)14-5-3-4-6-15(14)19/h3-10,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1062 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -5.70561	SlogP: 4.33104	Reactive groups: 0

Topological Properties
Globularity: 0.0266066	Sterimol/B1: 2.75221	Sterimol/B2: 2.98814	Sterimol/B3: 3.61495
Sterimol/B4: 6.13309	Sterimol/L: 16.2804

Surface and Volume Properties
Accessible surface: 517.976	Positive charged surface: 313.939	Negative charged surface: 204.037	Volume: 264.875
Hydrophobic surface: 457.98	Hydrophilic surface: 59.996

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.