MMsINC Database Search


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MMsINC code: MMs02553992

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1cc(C(C)C)c(NC(=O)c2ccccc2)cc1C

InChI:

InChI=1/C17H19NO2/c1-11(2)14-10-16(19)12(3)9-15(14)18-17(20)13-7-5-4-6-8-13/h4-11,19H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8067 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.3443	SlogP: 4.07632	Reactive groups: 0

Topological Properties
Globularity: 0.0663869	Sterimol/B1: 2.05763	Sterimol/B2: 3.10795	Sterimol/B3: 4.01893
Sterimol/B4: 8.82431	Sterimol/L: 14.7712

Surface and Volume Properties
Accessible surface: 519.103	Positive charged surface: 315.702	Negative charged surface: 203.401	Volume: 276.375
Hydrophobic surface: 403.038	Hydrophilic surface: 116.065

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.