MMsINC Database Search


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MMsINC code: MMs00491746

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O=C(C)C=1CCCCC=1NC(=O)c1ccccc1

InChI:

InChI=1/C15H17NO2/c1-11(17)13-9-5-6-10-14(13)16-15(18)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.841 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.08035	SlogP: 2.8335	Reactive groups: 1

Topological Properties
Globularity: 0.0842451	Sterimol/B1: 2.43182	Sterimol/B2: 2.84469	Sterimol/B3: 3.83489
Sterimol/B4: 7.48995	Sterimol/L: 14.0728

Surface and Volume Properties
Accessible surface: 468.449	Positive charged surface: 294.461	Negative charged surface: 173.987	Volume: 245.5
Hydrophobic surface: 414.597	Hydrophilic surface: 53.852

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.