MMsINC Database Search


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MMsINC code: MMs02314712

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O1c2c(COC1(C)C)c(cnc2C)C(=O)[O-]

InChI:

InChI=1/C11H13NO4/c1-6-9-8(5-15-11(2,3)16-9)7(4-12-6)10(13)14/h4H,5H2,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5926 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.69578	SlogP: 0.66502	Reactive groups: 0

Topological Properties
Globularity: 0.136217	Sterimol/B1: 2.26576	Sterimol/B2: 3.32677	Sterimol/B3: 3.4563
Sterimol/B4: 7.98252	Sterimol/L: 11.4376

Surface and Volume Properties
Accessible surface: 408.299	Positive charged surface: 262.434	Negative charged surface: 145.865	Volume: 203
Hydrophobic surface: 264.056	Hydrophilic surface: 144.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02314711
NCID-ZINC01680517