MMsINC Database Search


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MMsINC code: MMs00446622

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O1C2=C(C=C(CCO)C1=O)C(=O)Nc1c2cccc1

InChI:

InChI=1/C14H11NO4/c16-6-5-8-7-10-12(19-14(8)18)9-3-1-2-4-11(9)15-13(10)17/h1-4,7,16H,5-6H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6478 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.36234	SlogP: 1.2154	Reactive groups: 0

Topological Properties
Globularity: 0.0310108	Sterimol/B1: 2.45883	Sterimol/B2: 2.67351	Sterimol/B3: 2.97084
Sterimol/B4: 6.65487	Sterimol/L: 14.8774

Surface and Volume Properties
Accessible surface: 450.595	Positive charged surface: 270.112	Negative charged surface: 180.484	Volume: 227
Hydrophobic surface: 283.223	Hydrophilic surface: 167.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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.