MMsINC Database Search


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MMsINC code: MMs00910351

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O1c2cc(OCC(=O)C)c(cc2C2=C(CCC2)C1=O)CCCCCC

InChI:

InChI=1/C21H26O4/c1-3-4-5-6-8-15-11-18-16-9-7-10-17(16)21(23)25-20(18)12-19(15)24-13-14(2)22/h11-12H,3-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9721 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -6.65719	SlogP: 4.63367	Reactive groups: 1

Topological Properties
Globularity: 0.0515432	Sterimol/B1: 2.11858	Sterimol/B2: 2.24458	Sterimol/B3: 4.4764
Sterimol/B4: 10.6912	Sterimol/L: 17.132

Surface and Volume Properties
Accessible surface: 647.938	Positive charged surface: 452.556	Negative charged surface: 195.382	Volume: 346.375
Hydrophobic surface: 525.992	Hydrophilic surface: 121.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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.