MMsINC Database Search


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MMsINC code: MMs03534021

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

OC1=C(C(=O)CCc2ccccc2)C(N(CCOCCO)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C23H25NO6/c25-12-14-30-13-11-24-21(17-7-4-8-18(26)15-17)20(22(28)23(24)29)19(27)10-9-16-5-2-1-3-6-16/h1-8,15,21,25-26,28H,9-14H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8161 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -3.38414	SlogP: 2.39387	Reactive groups: 1

Topological Properties
Globularity: 0.152002	Sterimol/B1: 2.53497	Sterimol/B2: 3.38602	Sterimol/B3: 6.86353
Sterimol/B4: 7.68371	Sterimol/L: 17.9224

Surface and Volume Properties
Accessible surface: 680.445	Positive charged surface: 452.832	Negative charged surface: 227.612	Volume: 392.125
Hydrophobic surface: 495.231	Hydrophilic surface: 185.214

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03534024
PUBCHEM-ZINC06088070