MMsINC Database Search


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MMsINC code: MMs02364262

Type: Ionized
Formula: C₁₂H₁₃O₅-

SMILES:

Oc1ccc(O)cc1C(=O)CCCCC(=O)[O-]

InChI:

InChI=1/C12H14O5/c13-8-5-6-11(15)9(7-8)10(14)3-1-2-4-12(16)17/h5-7,13,15H,1-4H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7222 kcal/mol

Physical Properties
Molecular Weight: 237.231 g/mol	logS: -1.38956	SlogP: 0.5908	Reactive groups: 0

Topological Properties
Globularity: 0.0166187	Sterimol/B1: 2.37307	Sterimol/B2: 2.38617	Sterimol/B3: 4.1373
Sterimol/B4: 4.85979	Sterimol/L: 15.7481

Surface and Volume Properties
Accessible surface: 448.291	Positive charged surface: 258.973	Negative charged surface: 189.318	Volume: 217.375
Hydrophobic surface: 244.232	Hydrophilic surface: 204.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02364261
NCID-ZINC01755220