MMsINC Database Search


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MMsINC code: MMs02874841

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O=C(Cc1ccccc1-c1ccccc1CC)C(=O)[O-]

InChI:

InChI=1/C17H16O3/c1-2-12-7-3-5-9-14(12)15-10-6-4-8-13(15)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7543 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -5.42307	SlogP: 1.77744	Reactive groups: 0

Topological Properties
Globularity: 0.306783	Sterimol/B1: 3.05586	Sterimol/B2: 3.66246	Sterimol/B3: 4.75733
Sterimol/B4: 7.54313	Sterimol/L: 10.3599

Surface and Volume Properties
Accessible surface: 487.425	Positive charged surface: 260.657	Negative charged surface: 226.229	Volume: 269.25
Hydrophobic surface: 351.368	Hydrophilic surface: 136.057

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:

MMs02874840
PUBCHEM-ZINC02135466