MMsINC Database Search


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MMsINC code: MMs02688761

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(Cc1ccccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-13(15-10-6-3-7-11-15)17-16(18)19-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6923 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.70294	SlogP: 4.0359	Reactive groups: 0

Topological Properties
Globularity: 0.0754666	Sterimol/B1: 2.23072	Sterimol/B2: 2.74234	Sterimol/B3: 4.35386
Sterimol/B4: 6.26926	Sterimol/L: 16.0818

Surface and Volume Properties
Accessible surface: 528.415	Positive charged surface: 308.129	Negative charged surface: 220.286	Volume: 262.75
Hydrophobic surface: 450.556	Hydrophilic surface: 77.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.