MMsINC Database Search


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MMsINC code: MMs02367065

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

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

InChI:

InChI=1/C10H12O3/c1-7(10(11)12)8-3-5-9(13-2)6-4-8/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)=43.8688 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -1.92835	SlogP: 0.5486	Reactive groups: 0

Topological Properties
Globularity: 0.109105	Sterimol/B1: 2.37188	Sterimol/B2: 3.12179	Sterimol/B3: 4.47468
Sterimol/B4: 5.3773	Sterimol/L: 12.1815

Surface and Volume Properties
Accessible surface: 381.04	Positive charged surface: 235.949	Negative charged surface: 145.09	Volume: 174.625
Hydrophobic surface: 274.067	Hydrophilic surface: 106.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02367064
NCID-ZINC01760583