MMsINC Database Search


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MMsINC code: MMs03407203

Type: Ionized
Formula: C₁₅H₁₉O₅-

SMILES:

O(Cc1ccccc1)C(C(C)C)(C(=O)[O-])C(OCC)=O

InChI:

InChI=1/C15H20O5/c1-4-19-14(18)15(11(2)3,13(16)17)20-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,16,17)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.59 kcal/mol

Physical Properties
Molecular Weight: 279.312 g/mol	logS: -3.2235	SlogP: 1.1774	Reactive groups: 0

Topological Properties
Globularity: 0.110473	Sterimol/B1: 3.02981	Sterimol/B2: 3.11032	Sterimol/B3: 4.96654
Sterimol/B4: 5.94523	Sterimol/L: 15.3923

Surface and Volume Properties
Accessible surface: 518.819	Positive charged surface: 298.776	Negative charged surface: 220.043	Volume: 275
Hydrophobic surface: 375.905	Hydrophilic surface: 142.914

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

MMs03407202
PUBCHEM-ZINC05834432