MMsINC Database Search


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MMsINC code: MMs01385042

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

O(C)c1cc2c(cc1C(OCC#N)=O)cccc2

InChI:

InChI=1/C14H11NO3/c1-17-13-9-11-5-3-2-4-10(11)8-12(13)14(16)18-7-6-15/h2-5,8-9H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6564 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -4.07224	SlogP: 2.52878	Reactive groups: 0

Topological Properties
Globularity: 0.012306	Sterimol/B1: 2.37288	Sterimol/B2: 2.37941	Sterimol/B3: 2.391
Sterimol/B4: 8.64712	Sterimol/L: 14.1178

Surface and Volume Properties
Accessible surface: 476.345	Positive charged surface: 292.942	Negative charged surface: 171.186	Volume: 231.375
Hydrophobic surface: 342.287	Hydrophilic surface: 134.058

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.