MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02547029

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

O(CC)c1cc(ccc1)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H14O3/c1-2-18-14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(16)17/h3-10H,2H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1366 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -4.4187	SlogP: 2.1158	Reactive groups: 0

Topological Properties
Globularity: 0.0480845	Sterimol/B1: 2.79321	Sterimol/B2: 3.15222	Sterimol/B3: 3.57801
Sterimol/B4: 6.10607	Sterimol/L: 16.0177

Surface and Volume Properties
Accessible surface: 479.316	Positive charged surface: 259.352	Negative charged surface: 214.211	Volume: 239.625
Hydrophobic surface: 362.256	Hydrophilic surface: 117.06

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:

MMs02547028
OAKWOOD-ZINC02581010