MMsINC Database Search


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MMsINC code: MMs02611184

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)-c1nc(OCc2ccccc2)ccc1

InChI:

InChI=1/C19H17NO2/c1-21-17-12-10-16(11-13-17)18-8-5-9-19(20-18)22-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7977 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.70184	SlogP: 4.6026	Reactive groups: 0

Topological Properties
Globularity: 0.0364898	Sterimol/B1: 2.69063	Sterimol/B2: 3.61613	Sterimol/B3: 3.61956
Sterimol/B4: 7.884	Sterimol/L: 18.1517

Surface and Volume Properties
Accessible surface: 571.123	Positive charged surface: 341.92	Negative charged surface: 223.794	Volume: 296.625
Hydrophobic surface: 531.269	Hydrophilic surface: 39.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.