MMsINC Database Search


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MMsINC code: MMs03147364

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

Oc1ccc(cc1CC=C(C)C)CC(=O)C(=O)[O-]

InChI:

InChI=1/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2746 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -3.46456	SlogP: 0.76234	Reactive groups: 0

Topological Properties
Globularity: 0.0866645	Sterimol/B1: 2.35707	Sterimol/B2: 3.49766	Sterimol/B3: 4.81183
Sterimol/B4: 5.20871	Sterimol/L: 14.8201

Surface and Volume Properties
Accessible surface: 484.983	Positive charged surface: 268.477	Negative charged surface: 216.506	Volume: 242.5
Hydrophobic surface: 321.474	Hydrophilic surface: 163.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03147363
PUBCHEM-ZINC04654773