MMsINC Database Search


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MMsINC code: MMs01531251

Type: Neutral
Formula: C₁₁H₁₁O₃-

SMILES:

O1c2c(cccc2C(=O)[O-])C(C)C1C

InChI:

InChI=1/C11H12O3/c1-6-7(2)14-10-8(6)4-3-5-9(10)11(12)13/h3-7H,1-2H3,(H,12,13)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.792 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -2.37796	SlogP: 0.9345	Reactive groups: 0

Topological Properties
Globularity: 0.0765738	Sterimol/B1: 2.54551	Sterimol/B2: 2.7489	Sterimol/B3: 3.47216
Sterimol/B4: 6.3357	Sterimol/L: 10.7761

Surface and Volume Properties
Accessible surface: 383.037	Positive charged surface: 213.664	Negative charged surface: 169.373	Volume: 182.75
Hydrophobic surface: 250.552	Hydrophilic surface: 132.485

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

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Ions/Tautomers related molecules

MMs01531252
ENAMINE-ZINC04100641