MMsINC Database Search


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MMsINC code: MMs02364261

Type: Neutral
Formula: C₁₂H₁₄O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6716 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.12911	SlogP: 1.9255	Reactive groups: 0

Topological Properties
Globularity: 0.0170748	Sterimol/B1: 2.39198	Sterimol/B2: 2.56331	Sterimol/B3: 4.00774
Sterimol/B4: 4.93703	Sterimol/L: 15.8837

Surface and Volume Properties
Accessible surface: 465.378	Positive charged surface: 300.689	Negative charged surface: 164.69	Volume: 219.25
Hydrophobic surface: 245.608	Hydrophilic surface: 219.77

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02364262
NCID-ZINC01755220