MMsINC Database Search


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MMsINC code: MMs01789425

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O1c2c(C=C(C(=O)C)C1=O)cc(N)cc2

InChI:

InChI=1/C11H9NO3/c1-6(13)9-5-7-4-8(12)2-3-10(7)15-11(9)14/h2-5H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.202 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.84018	SlogP: 1.1602	Reactive groups: 1

Topological Properties
Globularity: 0.0110279	Sterimol/B1: 2.37141	Sterimol/B2: 2.48127	Sterimol/B3: 3.79181
Sterimol/B4: 4.39299	Sterimol/L: 13.0008

Surface and Volume Properties
Accessible surface: 386.564	Positive charged surface: 219.298	Negative charged surface: 167.267	Volume: 183.5
Hydrophobic surface: 232.654	Hydrophilic surface: 153.91

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.