MMsINC Database Search


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MMsINC code: MMs00257144

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(CCCC(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c18-16(17-14-8-3-1-4-9-14)12-7-13-19-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0303 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.51538	SlogP: 3.4843	Reactive groups: 0

Topological Properties
Globularity: 0.0127252	Sterimol/B1: 2.62859	Sterimol/B2: 2.6605	Sterimol/B3: 3.25125
Sterimol/B4: 4.34258	Sterimol/L: 18.6792

Surface and Volume Properties
Accessible surface: 525.046	Positive charged surface: 325.471	Negative charged surface: 199.575	Volume: 261.625
Hydrophobic surface: 475.574	Hydrophilic surface: 49.472

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.