MMsINC Database Search


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MMsINC code: MMs01232599

Type: Ionized
Formula: C₁₆H₁₈NO₄-

SMILES:

O1CCOC1(Cc1c2c(n(c1)CCC(=O)[O-])cccc2)C

InChI:

InChI=1/C16H19NO4/c1-16(20-8-9-21-16)10-12-11-17(7-6-15(18)19)14-5-3-2-4-13(12)14/h2-5,11H,6-10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1918 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -2.55932	SlogP: 1.35317	Reactive groups: 0

Topological Properties
Globularity: 0.1538	Sterimol/B1: 2.48567	Sterimol/B2: 3.24789	Sterimol/B3: 5.26209
Sterimol/B4: 6.82126	Sterimol/L: 14.6067

Surface and Volume Properties
Accessible surface: 513.884	Positive charged surface: 336.452	Negative charged surface: 174.602	Volume: 276.5
Hydrophobic surface: 379.245	Hydrophilic surface: 134.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01232598
ENAMINE-ZINC00526628