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MMsINC code: MMs01302858

Type: Neutral
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(N1C(CCCC1C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H19NO3/c1-10-6-5-7-11(2)16(10)14(17)12-8-3-4-9-13(12)15(18)19/h3-4,8-11H,5-7H2,1-2H3,(H,18,19)/p-1/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4396 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.06344	SlogP: 1.4532	Reactive groups: 0

Topological Properties
Globularity: 0.21286	Sterimol/B1: 2.5158	Sterimol/B2: 3.97934	Sterimol/B3: 4.81022
Sterimol/B4: 6.6329	Sterimol/L: 12.6198

Surface and Volume Properties
Accessible surface: 449.643	Positive charged surface: 276.115	Negative charged surface: 173.528	Volume: 256.625
Hydrophobic surface: 341.529	Hydrophilic surface: 108.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs01302859
ENAMINE-ZINC03195797