MMsINC Database Search


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MMsINC code: MMs02989735

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2ccccc2C)cc1C

InChI:

InChI=1/C16H17NO2/c1-10-6-4-5-7-13(10)16(19)17-14-8-12(3)15(18)9-11(14)2/h4-9,18H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9806 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.78778	SlogP: 3.56976	Reactive groups: 0

Topological Properties
Globularity: 0.0268185	Sterimol/B1: 2.21113	Sterimol/B2: 2.54377	Sterimol/B3: 3.15717
Sterimol/B4: 7.38403	Sterimol/L: 14.8131

Surface and Volume Properties
Accessible surface: 492.494	Positive charged surface: 299.941	Negative charged surface: 192.553	Volume: 257.25
Hydrophobic surface: 425.771	Hydrophilic surface: 66.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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.