MMsINC Database Search


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MMsINC code: MMs00868040

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OCC(OCCCC)=O)cc2

InChI:

InChI=1/C23H24O6/c1-4-5-10-26-22(24)14-27-17-8-9-18-20(12-17)28-13-21(23(18)25)29-19-11-15(2)6-7-16(19)3/h6-9,11-13H,4-5,10,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.946 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.43767	SlogP: 4.52104	Reactive groups: 1

Topological Properties
Globularity: 0.028582	Sterimol/B1: 3.9079	Sterimol/B2: 3.98637	Sterimol/B3: 4.63654
Sterimol/B4: 4.74314	Sterimol/L: 24.3404

Surface and Volume Properties
Accessible surface: 716.713	Positive charged surface: 452.308	Negative charged surface: 264.405	Volume: 379.625
Hydrophobic surface: 604.466	Hydrophilic surface: 112.247

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.