MMsINC Database Search


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MMsINC code: MMs02854926

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

O(C(OCC)=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C10H10O5/c1-2-14-10(13)15-8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7085 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -2.36492	SlogP: 0.5854	Reactive groups: 0

Topological Properties
Globularity: 0.0381939	Sterimol/B1: 2.48316	Sterimol/B2: 3.26163	Sterimol/B3: 4.01335
Sterimol/B4: 5.14342	Sterimol/L: 13.3956

Surface and Volume Properties
Accessible surface: 411.052	Positive charged surface: 220.384	Negative charged surface: 190.667	Volume: 186
Hydrophobic surface: 262.751	Hydrophilic surface: 148.301

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

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Parent related molecule:

MMs02854925
PUBCHEM-ZINC02019267