MMsINC Database Search


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MMsINC code: MMs02364265

Type: Neutral
Formula: C₁₆H₂₂O₅

SMILES:

Oc1ccc(O)cc1C(=O)CCCCCCCCC(O)=O

InChI:

InChI=1/C16H22O5/c17-12-9-10-15(19)13(11-12)14(18)7-5-3-1-2-4-6-8-16(20)21/h9-11,17,19H,1-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9326 kcal/mol

Physical Properties
Molecular Weight: 294.347 g/mol	logS: -3.18999	SlogP: 3.4859	Reactive groups: 0

Topological Properties
Globularity: 0.0119451	Sterimol/B1: 2.39676	Sterimol/B2: 2.56157	Sterimol/B3: 3.97804
Sterimol/B4: 5.00205	Sterimol/L: 20.8585

Surface and Volume Properties
Accessible surface: 587.308	Positive charged surface: 409.079	Negative charged surface: 178.229	Volume: 290.375
Hydrophobic surface: 367.538	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

MMs02364266
NCID-ZINC01755224