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MMsINC code: MMs01728044

Type: Neutral
Formula: C₂₀H₂₈O₅

SMILES:

O(C(=O)c1ccc(OCCCCCC)cc1)C1CCC(CC1)C(O)=O

InChI:

InChI=1/C20H28O5/c1-2-3-4-5-14-24-17-10-8-16(9-11-17)20(23)25-18-12-6-15(7-13-18)19(21)22/h8-11,15,18H,2-7,12-14H2,1H3,(H,21,22)/t15-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4688 kcal/mol

Physical Properties
Molecular Weight: 348.439 g/mol	logS: -4.59987	SlogP: 4.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0324043	Sterimol/B1: 3.67032	Sterimol/B2: 4.0215	Sterimol/B3: 4.4218
Sterimol/B4: 7.01588	Sterimol/L: 19.5735

Surface and Volume Properties
Accessible surface: 665.101	Positive charged surface: 464.967	Negative charged surface: 200.135	Volume: 350.375
Hydrophobic surface: 517.542	Hydrophilic surface: 147.559

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

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

MMs01728045
FRINTON-ZINC02573393