MMsINC Database Search


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MMsINC code: MMs02853036

Type: Ionized
Formula: C₁₄H₁₁O₃-

SMILES:

OCc1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12O3/c15-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(16)17/h1-8,15H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6771 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -3.81213	SlogP: 1.4758	Reactive groups: 0

Topological Properties
Globularity: 0.255852	Sterimol/B1: 3.55733	Sterimol/B2: 3.80612	Sterimol/B3: 4.72216
Sterimol/B4: 5.75331	Sterimol/L: 12.2054

Surface and Volume Properties
Accessible surface: 427.483	Positive charged surface: 223.385	Negative charged surface: 203.7	Volume: 217.25
Hydrophobic surface: 305.216	Hydrophilic surface: 122.267

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02853035
PUBCHEM-ZINC02017210