MMsINC Database Search


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MMsINC code: MMs01535728

Type: Ionized
Formula: C₁₀H₁₁O₄-

SMILES:

o1c(C)c(cc1CCC(=O)[O-])C(=O)C

InChI:

InChI=1/C10H12O4/c1-6(11)9-5-8(14-7(9)2)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.60639 kcal/mol

Physical Properties
Molecular Weight: 195.194 g/mol	logS: -1.93535	SlogP: 0.47309	Reactive groups: 0

Topological Properties
Globularity: 0.0701514	Sterimol/B1: 2.34848	Sterimol/B2: 3.03486	Sterimol/B3: 3.05414
Sterimol/B4: 6.56385	Sterimol/L: 12.5751

Surface and Volume Properties
Accessible surface: 408.94	Positive charged surface: 227.59	Negative charged surface: 181.35	Volume: 184.5
Hydrophobic surface: 268.013	Hydrophilic surface: 140.927

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

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:

MMs01535727
ENAMINE-ZINC04218726