MMsINC Database Search


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MMsINC code: MMs02668246

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C1N(c2c(CC1C)cc(cc2)C(=O)C)C

InChI:

InChI=1/C13H15NO2/c1-8-6-11-7-10(9(2)15)4-5-12(11)14(3)13(8)16/h4-5,7-8H,6H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2556 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.06081	SlogP: 2.04417	Reactive groups: 0

Topological Properties
Globularity: 0.0953181	Sterimol/B1: 1.98562	Sterimol/B2: 2.46419	Sterimol/B3: 4.73906
Sterimol/B4: 6.35217	Sterimol/L: 12.252

Surface and Volume Properties
Accessible surface: 423.582	Positive charged surface: 274.461	Negative charged surface: 149.121	Volume: 214.75
Hydrophobic surface: 327.486	Hydrophilic surface: 96.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.