MMsINC Database Search


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MMsINC code: MMs00849489

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9091 kcal/mol

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

Topological Properties
Globularity: 0.24937	Sterimol/B1: 2.3064	Sterimol/B2: 2.3068	Sterimol/B3: 5.51959
Sterimol/B4: 5.8187	Sterimol/L: 11.7436

Surface and Volume Properties
Accessible surface: 401.024	Positive charged surface: 207.908	Negative charged surface: 193.116	Volume: 211.5
Hydrophobic surface: 279.6	Hydrophilic surface: 121.424

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:

MMs00849488
CHEMDIV-ZINC00328224