MMsINC Database Search


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MMsINC code: MMs01472707

Type: Neutral
Formula: C₁₁H₇NO₃

SMILES:

O1c2cc(OCC#N)ccc2C=CC1=O

InChI:

InChI=1/C11H7NO3/c12-5-6-14-9-3-1-8-2-4-11(13)15-10(8)7-9/h1-4,7H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3115 kcal/mol

Physical Properties
Molecular Weight: 201.181 g/mol	logS: -3.19875	SlogP: 1.52118	Reactive groups: 0

Topological Properties
Globularity: 0.00796573	Sterimol/B1: 2.3741	Sterimol/B2: 2.37599	Sterimol/B3: 2.55096
Sterimol/B4: 5.29982	Sterimol/L: 14.069

Surface and Volume Properties
Accessible surface: 393.18	Positive charged surface: 205.814	Negative charged surface: 187.366	Volume: 182.5
Hydrophobic surface: 225.357	Hydrophilic surface: 167.823

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.