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MMsINC code: MMs01795428

Type: Neutral
Formula: C₂₄H₂₆O₅

SMILES:

O1c2c(ccc(OCc3cc(cc(c3)C)C)c2)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C24H26O5/c1-5-27-23(25)9-8-21-17(4)20-7-6-19(13-22(20)29-24(21)26)28-14-18-11-15(2)10-16(3)12-18/h6-7,10-13H,5,8-9,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6053 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -6.37633	SlogP: 5.18464	Reactive groups: 1

Topological Properties
Globularity: 0.035616	Sterimol/B1: 3.28679	Sterimol/B2: 3.91514	Sterimol/B3: 4.77773
Sterimol/B4: 6.07516	Sterimol/L: 23.0643

Surface and Volume Properties
Accessible surface: 723.638	Positive charged surface: 452.003	Negative charged surface: 271.636	Volume: 390
Hydrophobic surface: 598.328	Hydrophilic surface: 125.31

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.