MMsINC Database Search


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MMsINC code: MMs02194389

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(C)c1ccccc1\C=C\C(Oc1cccnc1)=O

InChI:

InChI=1/C15H13NO3/c1-18-14-7-3-2-5-12(14)8-9-15(17)19-13-6-4-10-16-11-13/h2-11H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5619 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -2.797	SlogP: 2.709	Reactive groups: 0

Topological Properties
Globularity: 0.0331898	Sterimol/B1: 2.53143	Sterimol/B2: 3.30032	Sterimol/B3: 3.66423
Sterimol/B4: 7.44705	Sterimol/L: 16.0795

Surface and Volume Properties
Accessible surface: 506.179	Positive charged surface: 328.778	Negative charged surface: 177.4	Volume: 248.75
Hydrophobic surface: 447.808	Hydrophilic surface: 58.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.