MMsINC Database Search


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MMsINC code: MMs02318299

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

OC(\C=C\c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7,9,11H,(H,12,13)/p-1/b7-6+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9639 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -1.91801	SlogP: -0.1894	Reactive groups: 0

Topological Properties
Globularity: 0.03823	Sterimol/B1: 2.95874	Sterimol/B2: 3.06853	Sterimol/B3: 3.52972
Sterimol/B4: 4.16922	Sterimol/L: 12.3957

Surface and Volume Properties
Accessible surface: 381.215	Positive charged surface: 189.7	Negative charged surface: 191.516	Volume: 169.25
Hydrophobic surface: 246.604	Hydrophilic surface: 134.611

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:

MMs02318298
NCID-ZINC01685051