MMsINC Database Search


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MMsINC code: MMs02164072

Type: Neutral
Formula: C₁₈H₃₀O₅

SMILES:

O=C1C(CCCCCCCCCC1CCC(O)=O)CCC(O)=O

InChI:

InChI=1/C18H30O5/c19-16(20)12-10-14-8-6-4-2-1-3-5-7-9-15(18(14)23)11-13-17(21)22/h14-15H,1-13H2,(H,19,20)(H,21,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.179 kcal/mol

Physical Properties
Molecular Weight: 326.433 g/mol	logS: -3.75283	SlogP: 4.042	Reactive groups: 0

Topological Properties
Globularity: 0.234671	Sterimol/B1: 4.02114	Sterimol/B2: 4.31711	Sterimol/B3: 4.34905
Sterimol/B4: 7.65458	Sterimol/L: 14.246

Surface and Volume Properties
Accessible surface: 546.181	Positive charged surface: 365.326	Negative charged surface: 180.855	Volume: 323.625
Hydrophobic surface: 334.179	Hydrophilic surface: 212.002

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02164073
MAYBRIDGE-ZINC04300820