MMsINC Database Search


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MMsINC code: MMs02874076

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

O(C)c1ccc(cc1)-c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H16O3/c1-19-15-9-7-14(8-10-15)13-5-2-12(3-6-13)4-11-16(17)18/h2-3,5-10H,4,11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2409 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.03488	SlogP: 2.04467	Reactive groups: 0

Topological Properties
Globularity: 0.0382863	Sterimol/B1: 2.61527	Sterimol/B2: 2.81915	Sterimol/B3: 3.64957
Sterimol/B4: 4.71676	Sterimol/L: 17.7815

Surface and Volume Properties
Accessible surface: 505.984	Positive charged surface: 300.845	Negative charged surface: 201.156	Volume: 256.25
Hydrophobic surface: 400.539	Hydrophilic surface: 105.445

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:

MMs02874075
PUBCHEM-ZINC02127330