MMsINC Database Search


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MMsINC code: MMs02808410

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H16O3/c1-8(2)10-4-6-11(7-5-10)15-9(3)12(13)14/h4-9H,1-3H3,(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)=55.4146 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -3.52312	SlogP: 1.3272	Reactive groups: 0

Topological Properties
Globularity: 0.0929856	Sterimol/B1: 2.43695	Sterimol/B2: 2.88801	Sterimol/B3: 4.17477
Sterimol/B4: 4.17928	Sterimol/L: 13.7257

Surface and Volume Properties
Accessible surface: 435.398	Positive charged surface: 257.993	Negative charged surface: 177.405	Volume: 211.125
Hydrophobic surface: 287.85	Hydrophilic surface: 147.548

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:

MMs02808409
PUBCHEM-ZINC01459490