MMsINC Database Search


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MMsINC code: MMs00922983

Type: Neutral
Formula: C₂₀H₂₈O₅

SMILES:

O1C(CCCC(=O)CCCCCc2c(C1=O)c(OC)cc(OC)c2)C

InChI:

InChI=1/C20H28O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h12-14H,4-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.747 kcal/mol

Physical Properties
Molecular Weight: 348.439 g/mol	logS: -4.42284	SlogP: 4.10497	Reactive groups: 0

Topological Properties
Globularity: 0.0710686	Sterimol/B1: 2.00374	Sterimol/B2: 2.29124	Sterimol/B3: 4.4893
Sterimol/B4: 8.62757	Sterimol/L: 15.7416

Surface and Volume Properties
Accessible surface: 573.303	Positive charged surface: 440.847	Negative charged surface: 132.456	Volume: 344.125
Hydrophobic surface: 499.177	Hydrophilic surface: 74.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.