MMsINC Database Search


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MMsINC code: MMs00835687

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(cccc2)C(=O)C=C1NC(OCc1ccccc1)=O

InChI:

InChI=1/C17H13NO4/c19-14-10-16(22-15-9-5-4-8-13(14)15)18-17(20)21-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9148 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.85384	SlogP: 3.2959	Reactive groups: 1

Topological Properties
Globularity: 0.0348251	Sterimol/B1: 3.6169	Sterimol/B2: 3.62167	Sterimol/B3: 4.52563
Sterimol/B4: 4.66991	Sterimol/L: 18.0974

Surface and Volume Properties
Accessible surface: 537.709	Positive charged surface: 301.941	Negative charged surface: 235.768	Volume: 274.25
Hydrophobic surface: 430.386	Hydrophilic surface: 107.323

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.