MMsINC Database Search


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MMsINC code: MMs01122876

Type: Tautomer
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(O)=O)-c1cc(ccc1)C

InChI:

InChI=1/C18H16N2O3/c1-12-5-3-7-14(9-12)20-17(18(21)22)11-16(19-20)13-6-4-8-15(10-13)23-2/h3-11H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1682 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.58059	SlogP: 3.55452	Reactive groups: 0

Topological Properties
Globularity: 0.035353	Sterimol/B1: 2.31645	Sterimol/B2: 2.42553	Sterimol/B3: 4.31731
Sterimol/B4: 9.05453	Sterimol/L: 15.3163

Surface and Volume Properties
Accessible surface: 560.636	Positive charged surface: 341.047	Negative charged surface: 219.59	Volume: 296
Hydrophobic surface: 450.402	Hydrophilic surface: 110.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01122875
COMGENEX-ZINC00324163