MMsINC Database Search


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MMsINC code: MMs02472642

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1c2c(c3OC(=O)C4=C(c3c(OC(C)C)c2)CCC4)C(=O)C(C)C1C

InChI:

InChI=1/C20H22O5/c1-9(2)23-14-8-15-17(18(21)10(3)11(4)24-15)19-16(14)12-6-5-7-13(12)20(22)25-19/h8-11H,5-7H2,1-4H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.619 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -5.15136	SlogP: 3.93	Reactive groups: 0

Topological Properties
Globularity: 0.118732	Sterimol/B1: 1.969	Sterimol/B2: 5.64336	Sterimol/B3: 5.82876
Sterimol/B4: 6.64531	Sterimol/L: 13.4458

Surface and Volume Properties
Accessible surface: 568.45	Positive charged surface: 381.409	Negative charged surface: 187.04	Volume: 323.375
Hydrophobic surface: 397.708	Hydrophilic surface: 170.742

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

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.