MMsINC Database Search


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MMsINC code: MMs00094981

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O1c2c(OCC1(O)c1ncccc1)cccc2

InChI:

InChI=1/C13H11NO3/c15-13(12-7-3-4-8-14-12)9-16-10-5-1-2-6-11(10)17-13/h1-8,15H,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9742 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.15058	SlogP: 2.0096	Reactive groups: 0

Topological Properties
Globularity: 0.0621959	Sterimol/B1: 2.61411	Sterimol/B2: 3.91194	Sterimol/B3: 3.93836
Sterimol/B4: 3.95092	Sterimol/L: 14.0269

Surface and Volume Properties
Accessible surface: 432.045	Positive charged surface: 271.376	Negative charged surface: 160.67	Volume: 212.125
Hydrophobic surface: 378.996	Hydrophilic surface: 53.049

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.