MMsINC Database Search


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MMsINC code: MMs00486533

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)\C=C(/C(=O)Nc1ccccc1)\C

InChI:

InChI=1/C17H17NO2/c1-13(11-14-7-6-10-16(12-14)20-2)17(19)18-15-8-4-3-5-9-15/h3-12H,1-2H3,(H,18,19)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1191 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.92802	SlogP: 3.7372	Reactive groups: 0

Topological Properties
Globularity: 0.0186196	Sterimol/B1: 2.19448	Sterimol/B2: 3.50414	Sterimol/B3: 3.61352
Sterimol/B4: 5.43779	Sterimol/L: 16.9871

Surface and Volume Properties
Accessible surface: 522.749	Positive charged surface: 321.21	Negative charged surface: 201.538	Volume: 270.75
Hydrophobic surface: 476.672	Hydrophilic surface: 46.077

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.