MMsINC Database Search


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MMsINC code: MMs00139578

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1cccc1Cn1c(ccc1CCC(O)=O)-c1ccc(cc1)C

InChI:

InChI=1/C19H19NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h2-8,10,12H,9,11,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7912 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.17639	SlogP: 4.38839	Reactive groups: 0

Topological Properties
Globularity: 0.124198	Sterimol/B1: 3.04808	Sterimol/B2: 3.68226	Sterimol/B3: 4.62527
Sterimol/B4: 6.82059	Sterimol/L: 16.235

Surface and Volume Properties
Accessible surface: 558.726	Positive charged surface: 318.011	Negative charged surface: 240.715	Volume: 308.25
Hydrophobic surface: 446.709	Hydrophilic surface: 112.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00139579
ASINEX-ZINC00559538