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MMsINC code: MMs00079424

Type: Tautomer
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1)C1C2=C(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/h3,5-6,9,15-16,20H,4,7-8H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.747 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -2.70625	SlogP: 2.7466	Reactive groups: 1

Topological Properties
Globularity: 0.325005	Sterimol/B1: 2.14191	Sterimol/B2: 2.85975	Sterimol/B3: 5.61993
Sterimol/B4: 8.75	Sterimol/L: 12.1734

Surface and Volume Properties
Accessible surface: 516.424	Positive charged surface: 371.229	Negative charged surface: 145.195	Volume: 292.375
Hydrophobic surface: 415.384	Hydrophilic surface: 101.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00079423
ASINEX-ZINC00127139