MMsINC Database Search


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MMsINC code: MMs03291917

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

Oc1cc(O)ccc1\C=C(\C#N)/C(OC)=O

InChI:

InChI=1/C11H9NO4/c1-16-11(15)8(6-12)4-7-2-3-9(13)5-10(7)14/h2-5,13-14H,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.801 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.93549	SlogP: 1.17778	Reactive groups: 0

Topological Properties
Globularity: 0.0286238	Sterimol/B1: 2.5642	Sterimol/B2: 3.34609	Sterimol/B3: 4.01813
Sterimol/B4: 4.5713	Sterimol/L: 14.0267

Surface and Volume Properties
Accessible surface: 424.692	Positive charged surface: 265.626	Negative charged surface: 159.066	Volume: 197.625
Hydrophobic surface: 229.057	Hydrophilic surface: 195.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.