MMsINC Database Search


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MMsINC code: MMs03159525

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1c2c(C=C(c3ccc(NC(=O)CC)cc3C)C1=O)cccc2

InChI:

InChI=1/C19H17NO3/c1-3-18(21)20-14-8-9-15(12(2)10-14)16-11-13-6-4-5-7-17(13)23-19(16)22/h4-11H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3362 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.43363	SlogP: 3.80312	Reactive groups: 0

Topological Properties
Globularity: 0.0486111	Sterimol/B1: 3.19652	Sterimol/B2: 3.55884	Sterimol/B3: 3.59262
Sterimol/B4: 5.13208	Sterimol/L: 18.7218

Surface and Volume Properties
Accessible surface: 557.03	Positive charged surface: 337.623	Negative charged surface: 219.407	Volume: 301.5
Hydrophobic surface: 443.386	Hydrophilic surface: 113.644

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.