MMsINC Database Search


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MMsINC code: MMs00102076

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

Oc1cc(N2Cc3c(C2)cccc3)ccc1C(O)=O

InChI:

InChI=1/C15H13NO3/c17-14-7-12(5-6-13(14)15(18)19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17H,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.257 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -2.81004	SlogP: 3.1434	Reactive groups: 0

Topological Properties
Globularity: 0.0235383	Sterimol/B1: 2.13058	Sterimol/B2: 3.36092	Sterimol/B3: 3.40611
Sterimol/B4: 4.65091	Sterimol/L: 15.1871

Surface and Volume Properties
Accessible surface: 457.385	Positive charged surface: 280.115	Negative charged surface: 177.27	Volume: 240.125
Hydrophobic surface: 309.309	Hydrophilic surface: 148.076

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00102077
ASINEX-ZINC00262045