MMsINC Database Search


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MMsINC code: MMs03822432

Type: Ionized
Formula: C₁₈H₂₉O₃-

SMILES:

O=C1CCC(CCCCCCCC(=O)[O-])C1C\C=C\CC

InChI:

InChI=1/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3+/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7016 kcal/mol

Physical Properties
Molecular Weight: 293.427 g/mol	logS: -4.75398	SlogP: 3.4186	Reactive groups: 0

Topological Properties
Globularity: 0.0255347	Sterimol/B1: 2.54513	Sterimol/B2: 3.13715	Sterimol/B3: 3.51589
Sterimol/B4: 6.52019	Sterimol/L: 21.6065

Surface and Volume Properties
Accessible surface: 626.245	Positive charged surface: 449.468	Negative charged surface: 176.777	Volume: 320.125
Hydrophobic surface: 461.431	Hydrophilic surface: 164.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03822431
PUBCHEM-ZINC06617131