MMsINC Database Search


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MMsINC code: MMs03447575

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

OC(=O)c1ccc(cc1)Cn1cc(c2c1cccc2)C=O

InChI:

InChI=1/C17H13NO3/c19-11-14-10-18(16-4-2-1-3-15(14)16)9-12-5-7-13(8-6-12)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)=61.1796 kcal/mol

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

Topological Properties
Globularity: 0.135505	Sterimol/B1: 2.62345	Sterimol/B2: 2.95276	Sterimol/B3: 4.74568
Sterimol/B4: 7.5692	Sterimol/L: 13.3669

Surface and Volume Properties
Accessible surface: 499.305	Positive charged surface: 267.619	Negative charged surface: 225.843	Volume: 266.375
Hydrophobic surface: 318.538	Hydrophilic surface: 180.767

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

MMs03447576
PUBCHEM-ZINC05927632