MMsINC Database Search


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MMsINC code: MMs00119545

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1cc(C)c(cc1NC(=O)c1ccccc1C)C

InChI:

InChI=1/C16H17NO2/c1-10-6-4-5-7-13(10)16(19)17-14-8-11(2)12(3)9-15(14)18/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)=94.9324 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.41468	SlogP: 3.56976	Reactive groups: 0

Topological Properties
Globularity: 0.0282431	Sterimol/B1: 2.08339	Sterimol/B2: 2.1317	Sterimol/B3: 3.73653
Sterimol/B4: 7.08082	Sterimol/L: 15.1593

Surface and Volume Properties
Accessible surface: 492.332	Positive charged surface: 299.855	Negative charged surface: 192.477	Volume: 258.625
Hydrophobic surface: 425.152	Hydrophilic surface: 67.18

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.