MMsINC Database Search


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MMsINC code: MMs00025001

Type: Ionized
Formula: C₁₀H₁₁O₅-

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)[O-]

InChI:

InChI=1/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0501 kcal/mol

Physical Properties
Molecular Weight: 211.193 g/mol	logS: -1.76587	SlogP: 0.0759	Reactive groups: 0

Topological Properties
Globularity: 0.0468841	Sterimol/B1: 2.57193	Sterimol/B2: 2.94319	Sterimol/B3: 2.9491
Sterimol/B4: 7.94772	Sterimol/L: 11.1789

Surface and Volume Properties
Accessible surface: 420.427	Positive charged surface: 304.601	Negative charged surface: 115.827	Volume: 191.875
Hydrophobic surface: 320.73	Hydrophilic surface: 99.697

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:

MMs00025000
ALFAAESAR-ZINC04787060