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MMsINC code: MMs00096036

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O1c2c(cccc2)C(O)=C(CN2CCCC2)C1=O

InChI:

InChI=1/C14H15NO3/c16-13-10-5-1-2-6-12(10)18-14(17)11(13)9-15-7-3-4-8-15/h1-2,5-6,16H,3-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0815 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.90494	SlogP: 1.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0840574	Sterimol/B1: 2.50522	Sterimol/B2: 3.45424	Sterimol/B3: 3.60922
Sterimol/B4: 5.94536	Sterimol/L: 14.1569

Surface and Volume Properties
Accessible surface: 453.064	Positive charged surface: 304.491	Negative charged surface: 148.573	Volume: 234.25
Hydrophobic surface: 364.36	Hydrophilic surface: 88.704

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

MMs00096037
ASINEX-ZINC00236906