MMsINC Database Search


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MMsINC code: MMs02878186

Type: Ionized
Formula: C₁₅H₁₉O₅-

SMILES:

O(C)c1cc(ccc1)C(C(CC(=O)[O-])C(OCC)=O)C

InChI:

InChI=1/C15H20O5/c1-4-20-15(18)13(9-14(16)17)10(2)11-6-5-7-12(8-11)19-3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)/p-1/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9799 kcal/mol

Physical Properties
Molecular Weight: 279.312 g/mol	logS: -2.61558	SlogP: 1.118	Reactive groups: 0

Topological Properties
Globularity: 0.170704	Sterimol/B1: 2.40583	Sterimol/B2: 3.82711	Sterimol/B3: 4.29951
Sterimol/B4: 8.78617	Sterimol/L: 14.5085

Surface and Volume Properties
Accessible surface: 511.853	Positive charged surface: 339.105	Negative charged surface: 172.748	Volume: 274.625
Hydrophobic surface: 357.156	Hydrophilic surface: 154.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02878185
PUBCHEM-ZINC02163716