MMsINC Database Search


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MMsINC code: MMs02335076

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

O=C([O-])C(Cc1ccccc1)CCC(=O)[O-]

InChI:

InChI=1/C12H14O4/c13-11(14)7-6-10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6033 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.77266	SlogP: -0.87473	Reactive groups: 0

Topological Properties
Globularity: 0.0880802	Sterimol/B1: 3.3024	Sterimol/B2: 3.5908	Sterimol/B3: 3.69423
Sterimol/B4: 4.6094	Sterimol/L: 14.217

Surface and Volume Properties
Accessible surface: 431.233	Positive charged surface: 209.024	Negative charged surface: 222.209	Volume: 207.75
Hydrophobic surface: 268.014	Hydrophilic surface: 163.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02335075
NCID-ZINC01706618