MMsINC Database Search


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MMsINC code: MMs01739277

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

o1c2c(cc(cc2)CC#N)cc1C(OCC)=O

InChI:

InChI=1/C13H11NO3/c1-2-16-13(15)12-8-10-7-9(5-6-14)3-4-11(10)17-12/h3-4,7-8H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9133 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -4.10447	SlogP: 2.67555	Reactive groups: 0

Topological Properties
Globularity: 0.0242601	Sterimol/B1: 2.46974	Sterimol/B2: 3.4325	Sterimol/B3: 3.92662
Sterimol/B4: 4.81408	Sterimol/L: 16.0804

Surface and Volume Properties
Accessible surface: 467.207	Positive charged surface: 281.671	Negative charged surface: 180.123	Volume: 217.875
Hydrophobic surface: 312.12	Hydrophilic surface: 155.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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.