MMsINC Database Search


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MMsINC code: MMs02318298

Type: Neutral
Formula: C₁₀H₁₀O₃

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)/b7-6+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9155 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.65756	SlogP: 1.1453	Reactive groups: 0

Topological Properties
Globularity: 0.0388443	Sterimol/B1: 2.84811	Sterimol/B2: 3.27398	Sterimol/B3: 3.45481
Sterimol/B4: 4.33089	Sterimol/L: 12.0698

Surface and Volume Properties
Accessible surface: 383.311	Positive charged surface: 200.97	Negative charged surface: 182.341	Volume: 172.75
Hydrophobic surface: 237.372	Hydrophilic surface: 145.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02318299
NCID-ZINC01685051