MMsINC Database Search


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MMsINC code: MMs00292621

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

O=C1N(CCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C14H11NO3/c16-8-7-15-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(15)18/h1-6,16H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8836 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -3.61007	SlogP: 1.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0631886	Sterimol/B1: 2.53962	Sterimol/B2: 3.06339	Sterimol/B3: 3.17307
Sterimol/B4: 7.23988	Sterimol/L: 12.1902

Surface and Volume Properties
Accessible surface: 424.418	Positive charged surface: 255.909	Negative charged surface: 157.438	Volume: 219.25
Hydrophobic surface: 323.009	Hydrophilic surface: 101.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.