MMsINC Database Search


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MMsINC code: MMs00699653

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

O1c2c(ccc(OCC#N)c2)C(=CC1=O)C

InChI:

InChI=1/C12H9NO3/c1-8-6-12(14)16-11-7-9(15-5-4-13)2-3-10(8)11/h2-3,6-7H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7904 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -3.52915	SlogP: 1.91128	Reactive groups: 0

Topological Properties
Globularity: 0.013735	Sterimol/B1: 2.00205	Sterimol/B2: 2.37734	Sterimol/B3: 2.37928
Sterimol/B4: 6.46622	Sterimol/L: 14.1839

Surface and Volume Properties
Accessible surface: 417.366	Positive charged surface: 225.189	Negative charged surface: 192.177	Volume: 199.25
Hydrophobic surface: 247.873	Hydrophilic surface: 169.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.