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MMsINC code: MMs00079425

Type: Tautomer
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1)C1C2C(N=C(C)C1C(OC)=O)=CCCC2=O

InChI:

InChI=1/C18H19NO4/c1-10-15(18(22)23-2)16(11-5-3-6-12(20)9-11)17-13(19-10)7-4-8-14(17)21/h3,5-7,9,15-17,20H,4,8H2,1-2H3/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7333 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -2.25137	SlogP: 2.6025	Reactive groups: 0

Topological Properties
Globularity: 0.311404	Sterimol/B1: 2.34529	Sterimol/B2: 3.46604	Sterimol/B3: 5.75457
Sterimol/B4: 7.78313	Sterimol/L: 12.9393

Surface and Volume Properties
Accessible surface: 504.218	Positive charged surface: 353.133	Negative charged surface: 151.085	Volume: 291.5
Hydrophobic surface: 388.789	Hydrophilic surface: 115.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs00079423
ASINEX-ZINC00127139