MMsINC Database Search


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MMsINC code: MMs00019003

Type: Ionized
Formula: C₁₂H₁₇O₄-

SMILES:

OC1C(O)C(=CC=C1CCCCC)C(=O)[O-]

InChI:

InChI=1/C12H18O4/c1-2-3-4-5-8-6-7-9(12(15)16)11(14)10(8)13/h6-7,10-11,13-14H,2-5H2,1H3,(H,15,16)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.11142 kcal/mol

Physical Properties
Molecular Weight: 225.264 g/mol	logS: -2.68965	SlogP: -0.0952	Reactive groups: 0

Topological Properties
Globularity: 0.0648907	Sterimol/B1: 2.77027	Sterimol/B2: 3.5389	Sterimol/B3: 3.65936
Sterimol/B4: 4.15595	Sterimol/L: 15.009

Surface and Volume Properties
Accessible surface: 451.234	Positive charged surface: 283.09	Negative charged surface: 168.144	Volume: 220.875
Hydrophobic surface: 277.885	Hydrophilic surface: 173.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00019002
ACROSORGANICS-ZINC06661686