MMsINC Database Search


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MMsINC code: MMs03002959

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C16H17NO2/c1-2-16(18)17-14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5676 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.61438	SlogP: 3.8805	Reactive groups: 0

Topological Properties
Globularity: 0.0389171	Sterimol/B1: 2.20455	Sterimol/B2: 3.29263	Sterimol/B3: 3.53354
Sterimol/B4: 4.89395	Sterimol/L: 18.5282

Surface and Volume Properties
Accessible surface: 527.826	Positive charged surface: 325.652	Negative charged surface: 202.173	Volume: 264.625
Hydrophobic surface: 452.761	Hydrophilic surface: 75.065

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.