MMsINC Database Search


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MMsINC code: MMs00119267

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O=C1CC(CC1)(C(O)=O)c1ccccc1

InChI:

InChI=1/C12H12O3/c13-10-6-7-12(8-10,11(14)15)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3642 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -1.61067	SlogP: 1.762	Reactive groups: 0

Topological Properties
Globularity: 0.19063	Sterimol/B1: 3.21123	Sterimol/B2: 3.46623	Sterimol/B3: 3.6085
Sterimol/B4: 5.69994	Sterimol/L: 10.9022

Surface and Volume Properties
Accessible surface: 387.277	Positive charged surface: 210.092	Negative charged surface: 177.186	Volume: 194.125
Hydrophobic surface: 272.282	Hydrophilic surface: 114.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00119268
ASINEX-ZINC00328209