MMsINC Database Search


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MMsINC code: MMs01225724

Type: Neutral
Formula: C₁₄H₉NO₃

SMILES:

Oc1cc(N2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C14H9NO3/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(15)18/h1-8,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2915 kcal/mol

Physical Properties
Molecular Weight: 239.23 g/mol	logS: -3.39664	SlogP: 2.1928	Reactive groups: 0

Topological Properties
Globularity: 0.00210045	Sterimol/B1: 2.1059	Sterimol/B2: 2.25666	Sterimol/B3: 3.54827
Sterimol/B4: 4.5736	Sterimol/L: 13.7902

Surface and Volume Properties
Accessible surface: 430.773	Positive charged surface: 222.361	Negative charged surface: 208.412	Volume: 216.25
Hydrophobic surface: 309.339	Hydrophilic surface: 121.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.