MMsINC Database Search


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MMsINC code: MMs02524894

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC=C

InChI:

InChI=1/C19H19NO3/c1-2-13-23-18(21)14-17(15-9-5-3-6-10-15)20-19(22)16-11-7-4-8-12-16/h2-12,17H,1,13-14H2,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5931 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.08523	SlogP: 3.3725	Reactive groups: 1

Topological Properties
Globularity: 0.124472	Sterimol/B1: 3.48486	Sterimol/B2: 4.15211	Sterimol/B3: 6.39304
Sterimol/B4: 7.27827	Sterimol/L: 14.4167

Surface and Volume Properties
Accessible surface: 603.382	Positive charged surface: 335.337	Negative charged surface: 268.045	Volume: 312.625
Hydrophobic surface: 483.775	Hydrophilic surface: 119.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.