MMsINC Database Search


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MMsINC code: MMs00079772

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1C2=C(C(C3=C1CCCC3=O)c1ccc(OCC)cc1)C(=O)CCC2

InChI:

InChI=1/C21H22O4/c1-2-24-14-11-9-13(10-12-14)19-20-15(22)5-3-7-17(20)25-18-8-4-6-16(23)21(18)19/h9-12,19H,2-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8348 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -4.21549	SlogP: 4.2133	Reactive groups: 1

Topological Properties
Globularity: 0.174821	Sterimol/B1: 2.81721	Sterimol/B2: 5.32933	Sterimol/B3: 5.81558
Sterimol/B4: 5.81825	Sterimol/L: 14.139

Surface and Volume Properties
Accessible surface: 582.255	Positive charged surface: 400.988	Negative charged surface: 181.267	Volume: 328.5
Hydrophobic surface: 494.693	Hydrophilic surface: 87.562

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.