MMsINC Database Search


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MMsINC code: MMs02643616

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

o1c2c(nc1-c1ccc(OC(=O)C)cc1)cccc2

InChI:

InChI=1/C15H11NO3/c1-10(17)18-12-8-6-11(7-9-12)15-16-13-4-2-3-5-14(13)19-15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5594 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -5.05407	SlogP: 3.4201	Reactive groups: 0

Topological Properties
Globularity: 0.013188	Sterimol/B1: 2.7845	Sterimol/B2: 3.04652	Sterimol/B3: 3.95289
Sterimol/B4: 3.9594	Sterimol/L: 16.6413

Surface and Volume Properties
Accessible surface: 493.358	Positive charged surface: 275.269	Negative charged surface: 218.089	Volume: 236.25
Hydrophobic surface: 409.28	Hydrophilic surface: 84.078

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.