MMsINC Database Search


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MMsINC code: MMs03258236

Type: Tautomer
Formula: C₁₈H₁₇NO₄

SMILES:

o1nc(cc1C1C(CC(=O)/C(=C(\O)/C)/C1=O)c1ccccc1)C

InChI:

InChI=1/C18H17NO4/c1-10-8-15(23-19-10)17-13(12-6-4-3-5-7-12)9-14(21)16(11(2)20)18(17)22/h3-8,13,17,20H,9H2,1-2H3/b16-11-/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.643 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.00137	SlogP: 3.22432	Reactive groups: 1

Topological Properties
Globularity: 0.141473	Sterimol/B1: 2.24336	Sterimol/B2: 3.01246	Sterimol/B3: 4.62068
Sterimol/B4: 9.02363	Sterimol/L: 14.1596

Surface and Volume Properties
Accessible surface: 518.989	Positive charged surface: 288.858	Negative charged surface: 230.131	Volume: 291
Hydrophobic surface: 390.238	Hydrophilic surface: 128.751

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03258231
PUBCHEM-ZINC05401880