MMsINC Database Search


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MMsINC code: MMs02109187

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O1c2c(C=C(NC(=O)c3ccc(cc3)C)C1=O)c(ncc2)C

InChI:

InChI=1/C17H14N2O3/c1-10-3-5-12(6-4-10)16(20)19-14-9-13-11(2)18-8-7-15(13)22-17(14)21/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.526 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.30619	SlogP: 2.38834	Reactive groups: 0

Topological Properties
Globularity: 0.0282413	Sterimol/B1: 3.04906	Sterimol/B2: 3.35034	Sterimol/B3: 3.96726
Sterimol/B4: 4.69306	Sterimol/L: 17.3032

Surface and Volume Properties
Accessible surface: 530.835	Positive charged surface: 306.244	Negative charged surface: 224.592	Volume: 275.375
Hydrophobic surface: 425.395	Hydrophilic surface: 105.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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.