MMsINC Database Search


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MMsINC code: MMs03318046

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

OC(=O)c1cc(ccc1)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C17H13NO3/c19-11-14-10-18(16-7-2-1-6-15(14)16)9-12-4-3-5-13(8-12)17(20)21/h1-8,10-11H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9253 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -3.3122	SlogP: 3.4667	Reactive groups: 1

Topological Properties
Globularity: 0.124373	Sterimol/B1: 2.66912	Sterimol/B2: 2.68618	Sterimol/B3: 4.35144
Sterimol/B4: 7.48233	Sterimol/L: 12.8422

Surface and Volume Properties
Accessible surface: 498.414	Positive charged surface: 267.965	Negative charged surface: 224.606	Volume: 264.75
Hydrophobic surface: 319.048	Hydrophilic surface: 179.366

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

MMs03318047
PUBCHEM-ZINC05595525