MMsINC Database Search


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MMsINC code: MMs00108777

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O1c2c(OCC1C(=O)Nc1nccc(c1)C)cccc2

InChI:

InChI=1/C15H14N2O3/c1-10-6-7-16-14(8-10)17-15(18)13-9-19-11-4-2-3-5-12(11)20-13/h2-8,13H,9H2,1H3,(H,16,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9746 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.15795	SlogP: 2.16852	Reactive groups: 0

Topological Properties
Globularity: 0.0180961	Sterimol/B1: 2.71401	Sterimol/B2: 2.84519	Sterimol/B3: 3.17254
Sterimol/B4: 5.48945	Sterimol/L: 17.0936

Surface and Volume Properties
Accessible surface: 504.775	Positive charged surface: 330.852	Negative charged surface: 173.923	Volume: 252.5
Hydrophobic surface: 430.429	Hydrophilic surface: 74.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.