MMsINC Database Search


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MMsINC code: MMs02681418

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(C=C(C(=O)Nc3cc(C)c(cc3)C)C1=O)c(cnc2C)CO

InChI:

InChI=1/C19H18N2O4/c1-10-4-5-14(6-11(10)2)21-18(23)16-7-15-13(9-22)8-20-12(3)17(15)25-19(16)24/h4-8,22H,9H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7095 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.55113	SlogP: 2.70666	Reactive groups: 0

Topological Properties
Globularity: 0.0314196	Sterimol/B1: 2.84051	Sterimol/B2: 3.79476	Sterimol/B3: 4.81277
Sterimol/B4: 5.66215	Sterimol/L: 16.9014

Surface and Volume Properties
Accessible surface: 589.969	Positive charged surface: 376.924	Negative charged surface: 213.045	Volume: 316.25
Hydrophobic surface: 443.251	Hydrophilic surface: 146.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.