MMsINC Database Search


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MMsINC code: MMs02357052

Type: Ionized
Formula: C₁₇H₁₇O₃-

SMILES:

OCC(C(c1ccccc1)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C17H18O3/c18-12-15(11-16(19)20)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17-18H,11-12H2,(H,19,20)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1307 kcal/mol

Physical Properties
Molecular Weight: 269.32 g/mol	logS: -3.07437	SlogP: 1.567	Reactive groups: 0

Topological Properties
Globularity: 0.305465	Sterimol/B1: 3.47198	Sterimol/B2: 3.64444	Sterimol/B3: 3.99364
Sterimol/B4: 7.40793	Sterimol/L: 11.7567

Surface and Volume Properties
Accessible surface: 486.314	Positive charged surface: 266.661	Negative charged surface: 219.653	Volume: 271.875
Hydrophobic surface: 382.284	Hydrophilic surface: 104.03

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

search links for this molecule:

Parent related molecule:

MMs02357051
NCID-ZINC01734782