MMsINC Database Search


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MMsINC code: MMs03482699

Type: Neutral
Formula: C₂₁H₂₆O₅

SMILES:

O(C)c1c(OC)c2-c3cc(CCC(O)CCCCc(c2)c1O)ccc3O

InChI:

InChI=1/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.286 kcal/mol

Physical Properties
Molecular Weight: 358.434 g/mol	logS: -4.32501	SlogP: 3.80184	Reactive groups: 0

Topological Properties
Globularity: 0.112067	Sterimol/B1: 2.02771	Sterimol/B2: 4.15237	Sterimol/B3: 4.90815
Sterimol/B4: 8.04463	Sterimol/L: 13.9914

Surface and Volume Properties
Accessible surface: 566.864	Positive charged surface: 445.106	Negative charged surface: 115.521	Volume: 347.125
Hydrophobic surface: 464.109	Hydrophilic surface: 102.755

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.