MMsINC Database Search


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MMsINC code: MMs02552244

Type: Ionized
Formula: C₉H₉O₃-

SMILES:

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

InChI:

InChI=1/C9H10O3/c1-6-4-2-3-5-7(6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8178 kcal/mol

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -1.88611	SlogP: -0.12618	Reactive groups: 0

Topological Properties
Globularity: 0.123734	Sterimol/B1: 2.11641	Sterimol/B2: 2.93621	Sterimol/B3: 3.84728
Sterimol/B4: 6.69629	Sterimol/L: 10.1955

Surface and Volume Properties
Accessible surface: 336.674	Positive charged surface: 167.871	Negative charged surface: 168.803	Volume: 157
Hydrophobic surface: 221.756	Hydrophilic surface: 114.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02552243
OAKWOOD-ZINC04294658