MMsINC Database Search


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MMsINC code: MMs03399536

Type: Neutral
Formula: C₂₁H₃₈O₄

SMILES:

OC(=O)C(C(CCCCC1CCCCC1)CCCCCC)CC(O)=O

InChI:

InChI=1/C21H38O4/c1-2-3-4-8-14-18(19(21(24)25)16-20(22)23)15-10-9-13-17-11-6-5-7-12-17/h17-19H,2-16H2,1H3,(H,22,23)(H,24,25)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3211 kcal/mol

Physical Properties
Molecular Weight: 354.531 g/mol	logS: -7.68931	SlogP: 5.8892	Reactive groups: 0

Topological Properties
Globularity: 0.0644784	Sterimol/B1: 3.44727	Sterimol/B2: 4.42127	Sterimol/B3: 5.77491
Sterimol/B4: 6.01713	Sterimol/L: 21.01

Surface and Volume Properties
Accessible surface: 689.222	Positive charged surface: 527.455	Negative charged surface: 161.767	Volume: 378.875
Hydrophobic surface: 515.905	Hydrophilic surface: 173.317

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03399537
PUBCHEM-ZINC05820560