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MMsINC code: MMs02675029

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O=C1N(C)C(=Cc2c1cccc2)CCCC(O)=O

InChI:

InChI=1/C14H15NO3/c1-15-11(6-4-8-13(16)17)9-10-5-2-3-7-12(10)14(15)18/h2-3,5,7,9H,4,6,8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.906 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.08024	SlogP: 2.368	Reactive groups: 0

Topological Properties
Globularity: 0.0669964	Sterimol/B1: 2.36209	Sterimol/B2: 3.07107	Sterimol/B3: 3.94831
Sterimol/B4: 6.83629	Sterimol/L: 15.0843

Surface and Volume Properties
Accessible surface: 460.366	Positive charged surface: 291.004	Negative charged surface: 169.362	Volume: 237.25
Hydrophobic surface: 324.816	Hydrophilic surface: 135.55

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

MMs02675030
PUBCHEM-ZINC00399107