MMsINC Database Search


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MMsINC code: MMs01795533

Type: Neutral
Formula: C₂₄H₂₆O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C)c2C)C(C)=C(CCC(OCC)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8361 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -6.06288	SlogP: 5.18464	Reactive groups: 1

Topological Properties
Globularity: 0.03911	Sterimol/B1: 2.29273	Sterimol/B2: 4.00987	Sterimol/B3: 4.77532
Sterimol/B4: 5.45394	Sterimol/L: 23.9663

Surface and Volume Properties
Accessible surface: 722.821	Positive charged surface: 458.841	Negative charged surface: 263.98	Volume: 390
Hydrophobic surface: 607.732	Hydrophilic surface: 115.089

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.