MMsINC Database Search


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MMsINC code: MMs03130250

Type: Ionized
Formula: C₁₅H₁₅O₄-

SMILES:

O(C(=O)C(CC(=O)[O-])C=1c2c(CCC=1)cccc2)C

InChI:

InChI=1/C15H16O4/c1-19-15(18)13(9-14(16)17)12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7-8,13H,4,6,9H2,1H3,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7984 kcal/mol

Physical Properties
Molecular Weight: 259.281 g/mol	logS: -2.8694	SlogP: 0.94537	Reactive groups: 0

Topological Properties
Globularity: 0.323973	Sterimol/B1: 2.31376	Sterimol/B2: 3.90107	Sterimol/B3: 5.7478
Sterimol/B4: 7.16406	Sterimol/L: 11.8454

Surface and Volume Properties
Accessible surface: 478.684	Positive charged surface: 301.136	Negative charged surface: 177.549	Volume: 249.875
Hydrophobic surface: 361.186	Hydrophilic surface: 117.498

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:

MMs03130249
PUBCHEM-ZINC04532402