MMsINC Database Search


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MMsINC code: MMs02397666

Type: Neutral
Formula: C₁₆H₃₀O₄

SMILES:

OC1C(CCC1O)CCCCCCCCCCC(O)=O

InChI:

InChI=1/C16H30O4/c17-14-12-11-13(16(14)20)9-7-5-3-1-2-4-6-8-10-15(18)19/h13-14,16-17,20H,1-12H2,(H,18,19)/t13-,14+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5644 kcal/mol

Physical Properties
Molecular Weight: 286.412 g/mol	logS: -3.70201	SlogP: 3.1038	Reactive groups: 0

Topological Properties
Globularity: 0.0208208	Sterimol/B1: 2.54939	Sterimol/B2: 2.80654	Sterimol/B3: 3.48196
Sterimol/B4: 4.70808	Sterimol/L: 22.4915

Surface and Volume Properties
Accessible surface: 612.294	Positive charged surface: 492.068	Negative charged surface: 120.226	Volume: 305.375
Hydrophobic surface: 430.361	Hydrophilic surface: 181.933

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02397667
NCID-ZINC04722554