MMsINC Database Search


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MMsINC code: MMs00061603

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

o1c2c(CCCC2)c(C(=O)NCc2occ(c2)C(O)=O)c1C

InChI:

InChI=1/C16H17NO5/c1-9-14(12-4-2-3-5-13(12)22-9)15(18)17-7-11-6-10(8-21-11)16(19)20/h6,8H,2-5,7H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7246 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -4.02073	SlogP: 2.95436	Reactive groups: 0

Topological Properties
Globularity: 0.0998003	Sterimol/B1: 2.30658	Sterimol/B2: 3.4122	Sterimol/B3: 4.62726
Sterimol/B4: 7.79626	Sterimol/L: 15.992

Surface and Volume Properties
Accessible surface: 559.744	Positive charged surface: 345.39	Negative charged surface: 214.354	Volume: 280.375
Hydrophobic surface: 394.359	Hydrophilic surface: 165.385

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

MMs00061604
ASINEX-ZINC00036321