MMsINC Database Search


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MMsINC code: MMs03399417

Type: Neutral
Formula: C₁₂H₂₂O₃

SMILES:

OC(CCCCCC)C\C=C\CC(O)=O

InChI:

InChI=1/C12H22O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h6-7,11,13H,2-5,8-10H2,1H3,(H,14,15)/b7-6+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2436 kcal/mol

Physical Properties
Molecular Weight: 214.305 g/mol	logS: -2.24336	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0408531	Sterimol/B1: 3.14401	Sterimol/B2: 3.26729	Sterimol/B3: 3.31577
Sterimol/B4: 4.77816	Sterimol/L: 17.6976

Surface and Volume Properties
Accessible surface: 508.344	Positive charged surface: 378.253	Negative charged surface: 130.09	Volume: 234.25
Hydrophobic surface: 328.93	Hydrophilic surface: 179.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03399418
PUBCHEM-ZINC05820419