MMsINC Database Search


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MMsINC code: MMs00615139

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C(C)c1ccc(NC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C17H15NO2/c1-13(19)15-8-10-16(11-9-15)18-17(20)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9973 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.17296	SlogP: 3.5411	Reactive groups: 0

Topological Properties
Globularity: 0.0102945	Sterimol/B1: 2.5189	Sterimol/B2: 2.98152	Sterimol/B3: 3.54758
Sterimol/B4: 4.00056	Sterimol/L: 18.8843

Surface and Volume Properties
Accessible surface: 526.718	Positive charged surface: 278.758	Negative charged surface: 247.96	Volume: 267.375
Hydrophobic surface: 436.171	Hydrophilic surface: 90.547

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.