MMsINC Database Search


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MMsINC code: MMs02662222

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(CC(=O)[O-])c1ccccc1C(CC)C

InChI:

InChI=1/C12H16O3/c1-3-9(2)10-6-4-5-7-11(10)15-8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3443 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -3.39768	SlogP: 1.3288	Reactive groups: 0

Topological Properties
Globularity: 0.172489	Sterimol/B1: 2.43758	Sterimol/B2: 3.99054	Sterimol/B3: 4.78501
Sterimol/B4: 7.08139	Sterimol/L: 10.2969

Surface and Volume Properties
Accessible surface: 440.392	Positive charged surface: 260.973	Negative charged surface: 179.42	Volume: 212.125
Hydrophobic surface: 306.197	Hydrophilic surface: 134.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02662221
PUBCHEM-ZINC00359098