MMsINC Database Search


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MMsINC code: MMs00608568

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C=O)c1c(cccc1C)C

InChI:

InChI=1/C19H19NO2/c1-14-6-5-7-15(2)19(14)22-11-10-20-12-16(13-21)17-8-3-4-9-18(17)20/h3-9,12-13H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.982 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.74056	SlogP: 4.41604	Reactive groups: 1

Topological Properties
Globularity: 0.0679864	Sterimol/B1: 3.03008	Sterimol/B2: 3.37439	Sterimol/B3: 3.55241
Sterimol/B4: 7.63554	Sterimol/L: 14.6335

Surface and Volume Properties
Accessible surface: 549.495	Positive charged surface: 315.231	Negative charged surface: 228.701	Volume: 301.125
Hydrophobic surface: 469.657	Hydrophilic surface: 79.838

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.