MMsINC Database Search


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MMsINC code: MMs03873792

Type: Neutral
Formula: C₂₄H₂₆O₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)COc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.849 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -7.9596	SlogP: 4.65986	Reactive groups: 1

Topological Properties
Globularity: 0.0144009	Sterimol/B1: 3.58312	Sterimol/B2: 3.64427	Sterimol/B3: 5.66941
Sterimol/B4: 6.08385	Sterimol/L: 20.8843

Surface and Volume Properties
Accessible surface: 709.175	Positive charged surface: 429.904	Negative charged surface: 279.271	Volume: 393.125
Hydrophobic surface: 552.768	Hydrophilic surface: 156.407

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.