MMsINC Database Search


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MMsINC code: MMs02197345

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O1c2c(OC(O)C1c1ncccc1)cccc2

InChI:

InChI=1/C13H11NO3/c15-13-12(9-5-3-4-8-14-9)16-10-6-1-2-7-11(10)17-13/h1-8,12-13,15H/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.785 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -1.97535	SlogP: 2.008	Reactive groups: 0

Topological Properties
Globularity: 0.0240143	Sterimol/B1: 2.7247	Sterimol/B2: 2.85574	Sterimol/B3: 3.08489
Sterimol/B4: 6.14131	Sterimol/L: 14.0284

Surface and Volume Properties
Accessible surface: 436.034	Positive charged surface: 278.124	Negative charged surface: 157.91	Volume: 212.25
Hydrophobic surface: 371.887	Hydrophilic surface: 64.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.