MMsINC Database Search


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MMsINC code: MMs02391852

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C(\C=C/c1ccc(NC(=O)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO2/c1-13-3-8-16(9-4-13)18(21)12-7-15-5-10-17(11-6-15)19-14(2)20/h3-12H,1-2H3,(H,19,20)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.335 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.64688	SlogP: 3.84952	Reactive groups: 1

Topological Properties
Globularity: 0.0219325	Sterimol/B1: 2.64589	Sterimol/B2: 2.79184	Sterimol/B3: 3.13085
Sterimol/B4: 6.50074	Sterimol/L: 17.9966

Surface and Volume Properties
Accessible surface: 539.826	Positive charged surface: 312.787	Negative charged surface: 227.039	Volume: 284.625
Hydrophobic surface: 475.727	Hydrophilic surface: 64.099

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.