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MMsINC code: MMs00079423

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1)C1C2C(=NC(=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/h3,5-6,9,15-17,20H,1,4,7-8H2,2H3/t15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6557 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -2.43619	SlogP: 2.6025	Reactive groups: 1

Topological Properties
Globularity: 0.306343	Sterimol/B1: 2.097	Sterimol/B2: 2.23006	Sterimol/B3: 6.36527
Sterimol/B4: 8.05359	Sterimol/L: 12.6634

Surface and Volume Properties
Accessible surface: 525.284	Positive charged surface: 354.853	Negative charged surface: 170.431	Volume: 295.125
Hydrophobic surface: 375.546	Hydrophilic surface: 149.738

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

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Ions/Tautomers related molecules

MMs00079424
ASINEX-ZINC00127139