MMsINC Database Search


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MMsINC code: MMs02321715

Type: Ionized
Formula: C₉H₉O₄-

SMILES:

O(CC(=O)[O-])c1cc(ccc1)CO

InChI:

InChI=1/C9H10O4/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2585 kcal/mol

Physical Properties
Molecular Weight: 181.167 g/mol	logS: -1.46257	SlogP: -0.426	Reactive groups: 0

Topological Properties
Globularity: 0.031845	Sterimol/B1: 2.57018	Sterimol/B2: 2.95236	Sterimol/B3: 2.95293
Sterimol/B4: 5.34076	Sterimol/L: 12.7661

Surface and Volume Properties
Accessible surface: 380.439	Positive charged surface: 211.337	Negative charged surface: 169.102	Volume: 166.5
Hydrophobic surface: 217.874	Hydrophilic surface: 162.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02321714
NCID-ZINC01689156