MMsINC Database Search


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MMsINC code: MMs03212777

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)C1Nc2c(cccc2)C(=O)N2C1CC(O)C2

InChI:

InChI=1/C13H16N2O3/c1-18-12-11-6-8(16)7-15(11)13(17)9-4-2-3-5-10(9)14-12/h2-5,8,11-12,14,16H,6-7H2,1H3/t8-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.791 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.54176	SlogP: 0.66	Reactive groups: 0

Topological Properties
Globularity: 0.138199	Sterimol/B1: 2.15379	Sterimol/B2: 3.43397	Sterimol/B3: 3.61544
Sterimol/B4: 8.2881	Sterimol/L: 12.7128

Surface and Volume Properties
Accessible surface: 444.021	Positive charged surface: 319.877	Negative charged surface: 124.144	Volume: 234.625
Hydrophobic surface: 327.703	Hydrophilic surface: 116.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.