MMsINC Database Search


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MMsINC code: MMs01195240

Type: Tautomer
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H19NO3/c1-20-12-17(15-5-3-4-6-18(15)20)16(11-19(21)22)13-7-9-14(23-2)10-8-13/h3-10,12,16H,11H2,1-2H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0164 kcal/mol

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

Topological Properties
Globularity: 0.216213	Sterimol/B1: 2.08823	Sterimol/B2: 2.61906	Sterimol/B3: 5.93452
Sterimol/B4: 8.4955	Sterimol/L: 14.9706

Surface and Volume Properties
Accessible surface: 560.664	Positive charged surface: 374.187	Negative charged surface: 181.701	Volume: 304.375
Hydrophobic surface: 456.99	Hydrophilic surface: 103.674

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:

MMs01195239
COMGENEX-ZINC06724626