MMsINC Database Search


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MMsINC code: MMs00849487

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1CCC(C(=O)[O-])(C1C)c1ccccc1

InChI:

InChI=1/C13H14O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)/p-1/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5904 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.07289	SlogP: 0.6733	Reactive groups: 0

Topological Properties
Globularity: 0.182003	Sterimol/B1: 2.23004	Sterimol/B2: 3.6809	Sterimol/B3: 3.82345
Sterimol/B4: 6.01627	Sterimol/L: 11.8901

Surface and Volume Properties
Accessible surface: 400.68	Positive charged surface: 216.197	Negative charged surface: 184.483	Volume: 211.75
Hydrophobic surface: 288.332	Hydrophilic surface: 112.348

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

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Parent related molecule:

MMs00849486
CHEMDIV-ZINC00328221