MMsINC Database Search


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MMsINC code: MMs01532227

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O1CCC(OC(=O)c2nc3c(cc2)cccc3)C1=O

InChI:

InChI=1/C14H11NO4/c16-13(19-12-7-8-18-14(12)17)11-6-5-9-3-1-2-4-10(9)15-11/h1-6,12H,7-8H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1047 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.26685	SlogP: 1.7071	Reactive groups: 0

Topological Properties
Globularity: 0.0331435	Sterimol/B1: 3.32172	Sterimol/B2: 3.55811	Sterimol/B3: 3.56463
Sterimol/B4: 5.55442	Sterimol/L: 14.9827

Surface and Volume Properties
Accessible surface: 474.497	Positive charged surface: 266.898	Negative charged surface: 202.064	Volume: 231.875
Hydrophobic surface: 351.889	Hydrophilic surface: 122.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.