MMsINC Database Search


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MMsINC code: MMs01663034

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

o1nc(-c2ccccc2)c(C(Oc2cc3c(cc2)cccc3)=O)c1C

InChI:

InChI=1/C21H15NO3/c1-14-19(20(22-25-14)16-8-3-2-4-9-16)21(23)24-18-12-11-15-7-5-6-10-17(15)13-18/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.802 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -6.73174	SlogP: 5.02242	Reactive groups: 0

Topological Properties
Globularity: 0.0222833	Sterimol/B1: 2.37918	Sterimol/B2: 2.99387	Sterimol/B3: 3.01264
Sterimol/B4: 9.58358	Sterimol/L: 16.2832

Surface and Volume Properties
Accessible surface: 562.758	Positive charged surface: 265.215	Negative charged surface: 287.749	Volume: 314.625
Hydrophobic surface: 504.159	Hydrophilic surface: 58.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.