MMsINC Database Search


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MMsINC code: MMs02261545

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(CCCOc1ccccc1)c1cc(C(O)=O)c(N)cc1

InChI:

InChI=1/C16H17NO4/c17-15-8-7-13(11-14(15)16(18)19)21-10-4-9-20-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1219 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.17203	SlogP: 2.8149	Reactive groups: 0

Topological Properties
Globularity: 0.00538079	Sterimol/B1: 2.37133	Sterimol/B2: 2.39034	Sterimol/B3: 3.61535
Sterimol/B4: 4.9197	Sterimol/L: 18.6489

Surface and Volume Properties
Accessible surface: 555.012	Positive charged surface: 350.543	Negative charged surface: 204.469	Volume: 275
Hydrophobic surface: 404.106	Hydrophilic surface: 150.906

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02261546
NCID-ZINC01610706