MMsINC Database Search


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MMsINC code: MMs00504238

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

o1c(ccc1CC)CCC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H17NO4/c1-2-11-7-8-12(21-11)9-10-15(18)17-14-6-4-3-5-13(14)16(19)20/h3-8H,2,9-10H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.538 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.53439	SlogP: 3.11144	Reactive groups: 0

Topological Properties
Globularity: 0.036518	Sterimol/B1: 2.95985	Sterimol/B2: 3.94484	Sterimol/B3: 4.50685
Sterimol/B4: 5.87082	Sterimol/L: 17.577

Surface and Volume Properties
Accessible surface: 552.599	Positive charged surface: 355.377	Negative charged surface: 197.222	Volume: 275.625
Hydrophobic surface: 401.697	Hydrophilic surface: 150.902

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00504239
CHEMBLOCK-ZINC00352123