MMsINC Database Search


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MMsINC code: MMs00749096

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

o1cccc1\C=C(\NC(=O)\C=C\c1ccccc1)/C(OC)=O

InChI:

InChI=1/C17H15NO4/c1-21-17(20)15(12-14-8-5-11-22-14)18-16(19)10-9-13-6-3-2-4-7-13/h2-12H,1H3,(H,18,19)/b10-9+,15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4406 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.53584	SlogP: 2.6231	Reactive groups: 0

Topological Properties
Globularity: 0.047526	Sterimol/B1: 2.13593	Sterimol/B2: 2.66994	Sterimol/B3: 3.81883
Sterimol/B4: 10.7588	Sterimol/L: 15.0718

Surface and Volume Properties
Accessible surface: 563.579	Positive charged surface: 322.815	Negative charged surface: 240.763	Volume: 286.5
Hydrophobic surface: 491.65	Hydrophilic surface: 71.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.