MMsINC Database Search


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MMsINC code: MMs02520270

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O1C(=C\C(=C/N2CCCCC2)\C1=O)c1ccccc1

InChI:

InChI=1/C16H17NO2/c18-16-14(12-17-9-5-2-6-10-17)11-15(19-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9266 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.74123	SlogP: 2.9541	Reactive groups: 0

Topological Properties
Globularity: 0.0355876	Sterimol/B1: 3.25797	Sterimol/B2: 3.53859	Sterimol/B3: 3.63318
Sterimol/B4: 3.68818	Sterimol/L: 16.2899

Surface and Volume Properties
Accessible surface: 491.965	Positive charged surface: 324.121	Negative charged surface: 167.844	Volume: 257.25
Hydrophobic surface: 437.487	Hydrophilic surface: 54.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.