MMsINC Database Search


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MMsINC code: MMs02257777

Type: Ionized
Formula: C₁₀H₁₁O₄-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)CO

InChI:

InChI=1/C10H12O4/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7,11H,6H2,1H3,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3447 kcal/mol

Physical Properties
Molecular Weight: 195.194 g/mol	logS: -1.78978	SlogP: -0.0375	Reactive groups: 0

Topological Properties
Globularity: 0.0704436	Sterimol/B1: 2.30776	Sterimol/B2: 2.78299	Sterimol/B3: 4.79184
Sterimol/B4: 4.84647	Sterimol/L: 13.3195

Surface and Volume Properties
Accessible surface: 403.334	Positive charged surface: 227.554	Negative charged surface: 175.779	Volume: 184.5
Hydrophobic surface: 234.6	Hydrophilic surface: 168.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02257776
NCID-ZINC01605580