MMsINC Database Search


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MMsINC code: MMs02240833

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(N)Cc1c(cc(cc1C)C)C

InChI:

InChI=1/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4445 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.52887	SlogP: 1.56623	Reactive groups: 0

Topological Properties
Globularity: 0.0911744	Sterimol/B1: 2.9832	Sterimol/B2: 3.27899	Sterimol/B3: 4.66778
Sterimol/B4: 4.80707	Sterimol/L: 12.7627

Surface and Volume Properties
Accessible surface: 422.86	Positive charged surface: 260.327	Negative charged surface: 162.533	Volume: 214.375
Hydrophobic surface: 293.246	Hydrophilic surface: 129.614

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.