MMsINC Database Search


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MMsINC code: MMs02234482

Type: Ionized
Formula: C₁₈H₁₇O₃-

SMILES:

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

InChI:

InChI=1/C18H18O3/c1-13(19)12-16(14-8-4-2-5-9-14)17(18(20)21)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,20,21)/p-1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7518 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -3.47532	SlogP: 2.283	Reactive groups: 1

Topological Properties
Globularity: 0.186932	Sterimol/B1: 2.18605	Sterimol/B2: 3.47164	Sterimol/B3: 4.04084
Sterimol/B4: 8.33117	Sterimol/L: 14.3254

Surface and Volume Properties
Accessible surface: 509.214	Positive charged surface: 267.668	Negative charged surface: 241.546	Volume: 284.125
Hydrophobic surface: 407.484	Hydrophilic surface: 101.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02234481
NCID-ZINC01575796