MMsINC Database Search


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MMsINC code: MMs02331440

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C)c1ccc(cc1O)CCCCC(=O)[O-]

InChI:

InChI=1/C12H16O4/c1-16-11-7-6-9(8-10(11)13)4-2-3-5-12(14)15/h6-8,13H,2-5H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7165 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.27699	SlogP: 0.86347	Reactive groups: 0

Topological Properties
Globularity: 0.0547273	Sterimol/B1: 2.56059	Sterimol/B2: 3.33804	Sterimol/B3: 4.09776
Sterimol/B4: 4.80813	Sterimol/L: 16.1851

Surface and Volume Properties
Accessible surface: 457.024	Positive charged surface: 303.884	Negative charged surface: 153.14	Volume: 217.625
Hydrophobic surface: 313.8	Hydrophilic surface: 143.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02331439
NCID-ZINC01702050