MMsINC Database Search


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MMsINC code: MMs00119266

Type: Ionized
Formula: C₁₂H₁₁O₃-

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)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2409 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -1.87112	SlogP: 0.4273	Reactive groups: 0

Topological Properties
Globularity: 0.150874	Sterimol/B1: 2.73594	Sterimol/B2: 3.62396	Sterimol/B3: 3.77282
Sterimol/B4: 4.56557	Sterimol/L: 11.6117

Surface and Volume Properties
Accessible surface: 386.262	Positive charged surface: 196.311	Negative charged surface: 189.951	Volume: 194.5
Hydrophobic surface: 272.015	Hydrophilic surface: 114.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00119265
ASINEX-ZINC00328205