MMsINC Database Search


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MMsINC code: MMs00854588

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O=C1CC(CC(Nc2ccc(cc2C)C(O)=O)=C1)(C)C

InChI:

InChI=1/C16H19NO3/c1-10-6-11(15(19)20)4-5-14(10)17-12-7-13(18)9-16(2,3)8-12/h4-7,17H,8-9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.311 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.35882	SlogP: 3.37812	Reactive groups: 1

Topological Properties
Globularity: 0.114854	Sterimol/B1: 2.07204	Sterimol/B2: 3.31375	Sterimol/B3: 5.16403
Sterimol/B4: 7.34013	Sterimol/L: 13.9376

Surface and Volume Properties
Accessible surface: 501.917	Positive charged surface: 304.893	Negative charged surface: 197.024	Volume: 267.5
Hydrophobic surface: 319.354	Hydrophilic surface: 182.563

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00854589
CHEMDIV-ZINC00526958