MMsINC Database Search


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MMsINC code: MMs00102766

Type: Ionized
Formula: C₁₀H₁₁O₄-

SMILES:

O(C(C(=O)[O-])C)c1ccccc1OC

InChI:

InChI=1/C10H12O4/c1-7(10(11)12)14-9-6-4-3-5-8(9)13-2/h3-7H,1-2H3,(H,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9369 kcal/mol

Physical Properties
Molecular Weight: 195.194 g/mol	logS: -2.06914	SlogP: 0.2124	Reactive groups: 0

Topological Properties
Globularity: 0.101373	Sterimol/B1: 2.23944	Sterimol/B2: 4.80965	Sterimol/B3: 5.04085
Sterimol/B4: 5.05294	Sterimol/L: 10.5459

Surface and Volume Properties
Accessible surface: 404.646	Positive charged surface: 245.872	Negative charged surface: 158.773	Volume: 185.875
Hydrophobic surface: 288.716	Hydrophilic surface: 115.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00102765
ASINEX-ZINC00265139