MMsINC Database Search


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MMsINC code: MMs01192464

Type: Tautomer
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1ccccc1C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H19NO3/c1-20-12-16(13-7-3-5-9-17(13)20)15(11-19(21)22)14-8-4-6-10-18(14)23-2/h3-10,12,15H,11H2,1-2H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.906 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.17442	SlogP: 4.1527	Reactive groups: 0

Topological Properties
Globularity: 0.343738	Sterimol/B1: 2.46724	Sterimol/B2: 2.51526	Sterimol/B3: 7.39096
Sterimol/B4: 7.78607	Sterimol/L: 12.3845

Surface and Volume Properties
Accessible surface: 549.879	Positive charged surface: 372.337	Negative charged surface: 174.747	Volume: 305.75
Hydrophobic surface: 461.191	Hydrophilic surface: 88.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01192463
COMGENEX-ZINC06713632