MMsINC Database Search


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MMsINC code: MMs01244006

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(C)c1c(cccc1OC)CCC(=O)[O-]

InChI:

InChI=1/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2882 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -1.65888	SlogP: 0.38627	Reactive groups: 0

Topological Properties
Globularity: 0.143042	Sterimol/B1: 2.88012	Sterimol/B2: 4.29534	Sterimol/B3: 4.59
Sterimol/B4: 5.19543	Sterimol/L: 12.5076

Surface and Volume Properties
Accessible surface: 422.669	Positive charged surface: 290.714	Negative charged surface: 131.954	Volume: 201.375
Hydrophobic surface: 318.118	Hydrophilic surface: 104.551

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:

MMs01244005
ENAMINE-ZINC01762244