MMsINC Database Search


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MMsINC code: MMs02861598

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(CC=C)(CC=C)C(=O)N)C

InChI:

InChI=1/C16H19NO3/c1-4-10-16(11-5-2,15(17)19)13-8-6-12(7-9-13)14(18)20-3/h4-9H,1-2,10-11H2,3H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3194 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.83942	SlogP: 2.3485	Reactive groups: 0

Topological Properties
Globularity: 0.126897	Sterimol/B1: 3.60812	Sterimol/B2: 4.0625	Sterimol/B3: 4.92167
Sterimol/B4: 5.5138	Sterimol/L: 15.5871

Surface and Volume Properties
Accessible surface: 507.426	Positive charged surface: 324.002	Negative charged surface: 183.424	Volume: 275.75
Hydrophobic surface: 314.912	Hydrophilic surface: 192.514

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

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: no related molecules available.