MMsINC Database Search


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MMsINC code: MMs01584770

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1cc2c(cc1C(OC(C#N)C)=O)cccc2

InChI:

InChI=1/C14H11NO3/c1-9(8-15)18-14(17)12-6-10-4-2-3-5-11(10)7-13(12)16/h2-7,9,16H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7501 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -3.98712	SlogP: 2.61428	Reactive groups: 0

Topological Properties
Globularity: 0.0382061	Sterimol/B1: 2.0775	Sterimol/B2: 4.22029	Sterimol/B3: 4.49198
Sterimol/B4: 5.01399	Sterimol/L: 14.1679

Surface and Volume Properties
Accessible surface: 463.758	Positive charged surface: 250.057	Negative charged surface: 203.344	Volume: 229.125
Hydrophobic surface: 296.665	Hydrophilic surface: 167.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.