MMsINC Database Search


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MMsINC code: MMs03857972

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O1c2c(ccc(NC(=O)\C=C/c3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C19H15NO3/c1-13-11-19(22)23-17-12-15(8-9-16(13)17)20-18(21)10-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,20,21)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.927 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.57721	SlogP: 3.6608	Reactive groups: 0

Topological Properties
Globularity: 0.0714869	Sterimol/B1: 3.0931	Sterimol/B2: 4.377	Sterimol/B3: 4.83368
Sterimol/B4: 5.13743	Sterimol/L: 14.9112

Surface and Volume Properties
Accessible surface: 547.853	Positive charged surface: 307.291	Negative charged surface: 240.562	Volume: 292.25
Hydrophobic surface: 455.886	Hydrophilic surface: 91.967

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.