MMsINC Database Search


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MMsINC code: MMs02755958

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=O)C(Cc1c2c(n(c1)-c1ccccc1C)cccc2)C

InChI:

InChI=1/C19H19NO2/c1-13-7-3-5-9-17(13)20-12-15(11-14(2)19(21)22)16-8-4-6-10-18(16)20/h3-10,12,14H,11H2,1-2H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8869 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.66768	SlogP: 4.20209	Reactive groups: 0

Topological Properties
Globularity: 0.109771	Sterimol/B1: 2.28988	Sterimol/B2: 5.02288	Sterimol/B3: 5.12829
Sterimol/B4: 5.3229	Sterimol/L: 15.0836

Surface and Volume Properties
Accessible surface: 532.298	Positive charged surface: 310.736	Negative charged surface: 219.869	Volume: 298
Hydrophobic surface: 418.871	Hydrophilic surface: 113.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02755959
PUBCHEM-ZINC01009174