MMsINC Database Search


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MMsINC code: MMs01014546

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

o1cccc1-c1n(CC(=O)c2ccccc2)c(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9365 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -3.90631	SlogP: 3.5956	Reactive groups: 0

Topological Properties
Globularity: 0.113247	Sterimol/B1: 3.58777	Sterimol/B2: 3.91393	Sterimol/B3: 5.26667
Sterimol/B4: 6.99259	Sterimol/L: 13.4019

Surface and Volume Properties
Accessible surface: 523.595	Positive charged surface: 259.632	Negative charged surface: 263.963	Volume: 275.75
Hydrophobic surface: 413.605	Hydrophilic surface: 109.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01014547
CHEMDIV-ZINC06751545