MMsINC Database Search


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MMsINC code: MMs02386584

Type: Ionized
Formula: C₁₂H₁₁O₃-

SMILES:

O=C1CC(C(=O)[O-])C(c2c1cccc2)C

InChI:

InChI=1/C12H12O3/c1-7-8-4-2-3-5-9(8)11(13)6-10(7)12(14)15/h2-5,7,10H,6H2,1H3,(H,14,15)/p-1/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5591 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -2.28357	SlogP: 0.7426	Reactive groups: 0

Topological Properties
Globularity: 0.0796274	Sterimol/B1: 2.31028	Sterimol/B2: 2.55672	Sterimol/B3: 3.32272
Sterimol/B4: 7.08234	Sterimol/L: 11.7195

Surface and Volume Properties
Accessible surface: 379.733	Positive charged surface: 195.794	Negative charged surface: 183.938	Volume: 191.125
Hydrophobic surface: 248.686	Hydrophilic surface: 131.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02386583
NCID-ZINC04416889