MMsINC Database Search


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MMsINC code: MMs00382928

Type: Tautomer
Formula: C₁₈H₂₃NO₃

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCCCCC)C1=O)c1ccccc1

InChI:

InChI=1/C18H23NO3/c1-3-4-5-9-12-19-16(14-10-7-6-8-11-14)15(13(2)20)17(21)18(19)22/h6-8,10-11,16,20H,3-5,9,12H2,1-2H3/b15-13+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1628 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -4.1767	SlogP: 3.6468	Reactive groups: 1

Topological Properties
Globularity: 0.0872101	Sterimol/B1: 3.01998	Sterimol/B2: 4.21216	Sterimol/B3: 5.33672
Sterimol/B4: 5.56957	Sterimol/L: 16.5481

Surface and Volume Properties
Accessible surface: 555.931	Positive charged surface: 373.152	Negative charged surface: 182.779	Volume: 306
Hydrophobic surface: 426.772	Hydrophilic surface: 129.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00382925
ASINEX-ZINC04853380