MMsINC Database Search


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MMsINC code: MMs02253398

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(CCC(=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C11H14O3/c1-8-5-9(2)7-10(6-8)14-4-3-11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0623 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.52131	SlogP: 0.82224	Reactive groups: 0

Topological Properties
Globularity: 0.0259734	Sterimol/B1: 2.07636	Sterimol/B2: 2.51796	Sterimol/B3: 2.52836
Sterimol/B4: 7.23166	Sterimol/L: 13.6213

Surface and Volume Properties
Accessible surface: 424.718	Positive charged surface: 250.034	Negative charged surface: 174.685	Volume: 198.25
Hydrophobic surface: 320.21	Hydrophilic surface: 104.508

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:

MMs02253397
NCID-ZINC01600215