MMsINC Database Search


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MMsINC code: MMs03524924

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

OC(C(=O)c1ncc(c2c1[nH]c1c2cccc1)C)CO

InChI:

InChI=1/C15H14N2O3/c1-8-6-16-14(15(20)11(19)7-18)13-12(8)9-4-2-3-5-10(9)17-13/h2-6,11,17-19H,7H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8456 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.47654	SlogP: 1.56042	Reactive groups: 0

Topological Properties
Globularity: 0.0331	Sterimol/B1: 2.34905	Sterimol/B2: 2.76657	Sterimol/B3: 3.01431
Sterimol/B4: 7.9579	Sterimol/L: 14.5898

Surface and Volume Properties
Accessible surface: 482.352	Positive charged surface: 293.97	Negative charged surface: 176.459	Volume: 250
Hydrophobic surface: 335.425	Hydrophilic surface: 146.927

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.