MMsINC Database Search


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MMsINC code: MMs03399522

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0003 kcal/mol

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

Topological Properties
Globularity: 0.0348785	Sterimol/B1: 2.80676	Sterimol/B2: 3.00742	Sterimol/B3: 3.12093
Sterimol/B4: 4.58406	Sterimol/L: 17.9942

Surface and Volume Properties
Accessible surface: 504.869	Positive charged surface: 377.61	Negative charged surface: 127.259	Volume: 234.375
Hydrophobic surface: 333.266	Hydrophilic surface: 171.603

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

MMs03399523
PUBCHEM-ZINC05820537