MMsINC Database Search


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MMsINC code: MMs02742230

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O1c2c(OC1)cc1c(c3C=CC(OC)Cc3nc1)c2

InChI:

InChI=1/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9619 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -2.91853	SlogP: 2.54777	Reactive groups: 0

Topological Properties
Globularity: 0.0349217	Sterimol/B1: 2.4428	Sterimol/B2: 2.8368	Sterimol/B3: 3.73063
Sterimol/B4: 5.81725	Sterimol/L: 15.5273

Surface and Volume Properties
Accessible surface: 455.9	Positive charged surface: 330.136	Negative charged surface: 115.515	Volume: 236.375
Hydrophobic surface: 367.976	Hydrophilic surface: 87.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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.