MMsINC Database Search


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MMsINC code: MMs00107498

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cc(cc2)C(=O)C)c1CCN

InChI:

InChI=1/C13H14N2O3/c1-7(16)8-2-3-11-10(6-8)9(4-5-14)12(15-11)13(17)18/h2-3,6,15H,4-5,14H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0417 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.83576	SlogP: 1.56987	Reactive groups: 0

Topological Properties
Globularity: 0.0387516	Sterimol/B1: 2.68823	Sterimol/B2: 2.78681	Sterimol/B3: 4.44191
Sterimol/B4: 5.36721	Sterimol/L: 13.1443

Surface and Volume Properties
Accessible surface: 458.719	Positive charged surface: 287.2	Negative charged surface: 166.51	Volume: 230.625
Hydrophobic surface: 238.426	Hydrophilic surface: 220.293

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.