MMsINC Database Search


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MMsINC code: MMs01987124

Type: Neutral
Formula: C₂₃H₂₄O₇

SMILES:

o1c(ccc1C(OC)=O)C1=COc2c(cc(CCCCCC)c(OC(=O)C)c2)C1=O

InChI:

InChI=1/C23H24O7/c1-4-5-6-7-8-15-11-16-21(12-20(15)29-14(2)24)28-13-17(22(16)25)18-9-10-19(30-18)23(26)27-3/h9-13H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2254 kcal/mol

Physical Properties
Molecular Weight: 412.438 g/mol	logS: -7.63559	SlogP: 4.73047	Reactive groups: 1

Topological Properties
Globularity: 0.0662468	Sterimol/B1: 2.22307	Sterimol/B2: 3.60451	Sterimol/B3: 5.81659
Sterimol/B4: 9.81544	Sterimol/L: 20.6378

Surface and Volume Properties
Accessible surface: 729.672	Positive charged surface: 474.07	Negative charged surface: 255.602	Volume: 389
Hydrophobic surface: 580.816	Hydrophilic surface: 148.856

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.