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MMsINC code: MMs02143604

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(Cc1ccccc1)C(=O)N1CCC(CC1)C(O)=O

InChI:

InChI=1/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.73259 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -1.80654	SlogP: 2.3862	Reactive groups: 0

Topological Properties
Globularity: 0.0776766	Sterimol/B1: 2.95882	Sterimol/B2: 3.36989	Sterimol/B3: 3.79709
Sterimol/B4: 5.60815	Sterimol/L: 14.9296

Surface and Volume Properties
Accessible surface: 507.254	Positive charged surface: 336.87	Negative charged surface: 170.384	Volume: 249.875
Hydrophobic surface: 376.263	Hydrophilic surface: 130.991

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

MMs02143605
MAYBRIDGE-ZINC00158638