MMsINC Database Search


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MMsINC code: MMs01780823

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O1c2c(cc(CCCCCC)c(O)c2)C(C)=C(CC(OCC)=O)C1=O

InChI:

InChI=1/C20H26O5/c1-4-6-7-8-9-14-10-15-13(3)16(11-19(22)24-5-2)20(23)25-18(15)12-17(14)21/h10,12,21H,4-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.688 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -6.10291	SlogP: 4.16067	Reactive groups: 1

Topological Properties
Globularity: 0.0353687	Sterimol/B1: 2.67029	Sterimol/B2: 2.81665	Sterimol/B3: 4.51018
Sterimol/B4: 6.92233	Sterimol/L: 21.4627

Surface and Volume Properties
Accessible surface: 653.255	Positive charged surface: 453.726	Negative charged surface: 199.528	Volume: 346.625
Hydrophobic surface: 486.913	Hydrophilic surface: 166.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.