MMsINC Database Search


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MMsINC code: MMs02369222

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

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

InChI:

InChI=1/C11H12O3/c1-8(10(12)11(13)14)7-9-5-3-2-4-6-9/h2-7,10,12H,1H3,(H,13,14)/p-1/b8-7-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5771 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -1.93496	SlogP: 0.2007	Reactive groups: 0

Topological Properties
Globularity: 0.133472	Sterimol/B1: 2.37615	Sterimol/B2: 2.4888	Sterimol/B3: 4.21378
Sterimol/B4: 5.38811	Sterimol/L: 11.2899

Surface and Volume Properties
Accessible surface: 389.669	Positive charged surface: 202.547	Negative charged surface: 187.122	Volume: 187.5
Hydrophobic surface: 278.746	Hydrophilic surface: 110.923

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:

MMs02369221
NCID-ZINC01764860