MMsINC Database Search


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MMsINC code: MMs02356311

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

O1C(C1(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/p-1/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2584 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -2.23342	SlogP: 0.362	Reactive groups: 1

Topological Properties
Globularity: 0.124571	Sterimol/B1: 2.7907	Sterimol/B2: 3.76545	Sterimol/B3: 3.83273
Sterimol/B4: 4.7352	Sterimol/L: 11.4901

Surface and Volume Properties
Accessible surface: 363.142	Positive charged surface: 185.969	Negative charged surface: 177.173	Volume: 168.875
Hydrophobic surface: 274.064	Hydrophilic surface: 89.078

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

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:

MMs02356310
NCID-ZINC01733941