MMsINC Database Search


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MMsINC code: MMs01711463

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C23H24O5/c1-14(2)18-7-5-15(3)9-20(18)26-13-23(25)27-12-17-11-22(24)28-21-10-16(4)6-8-19(17)21/h5-11,14H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8652 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -7.17223	SlogP: 4.35144	Reactive groups: 1

Topological Properties
Globularity: 0.016821	Sterimol/B1: 3.62039	Sterimol/B2: 3.62744	Sterimol/B3: 4.0527
Sterimol/B4: 7.1462	Sterimol/L: 19.7862

Surface and Volume Properties
Accessible surface: 697.933	Positive charged surface: 420.883	Negative charged surface: 277.05	Volume: 373
Hydrophobic surface: 546.745	Hydrophilic surface: 151.188

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.