MMsINC Database Search


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MMsINC code: MMs02235812

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

OC1(CCC1)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H14O3/c13-11(14)10(12(15)7-4-8-12)9-5-2-1-3-6-9/h1-3,5-6,10,15H,4,7-8H2,(H,13,14)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6142 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -2.10237	SlogP: 0.4351	Reactive groups: 0

Topological Properties
Globularity: 0.242004	Sterimol/B1: 2.9039	Sterimol/B2: 3.57764	Sterimol/B3: 4.02743
Sterimol/B4: 5.68729	Sterimol/L: 11.4571

Surface and Volume Properties
Accessible surface: 403.347	Positive charged surface: 129.082	Negative charged surface: 151.809	Volume: 201.25
Hydrophobic surface: 305.091	Hydrophilic surface: 98.256

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:

MMs02235811
NCID-ZINC01577591