MMsINC Database Search


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MMsINC code: MMs02795551

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O(C(C(OC)=O)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H25NO6/c1-6-29-23(26)21-14(2)24(16-7-9-17(27-4)10-8-16)20-12-11-18(13-19(20)21)30-15(3)22(25)28-5/h7-13,15H,6H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.756 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.25112	SlogP: 4.06452	Reactive groups: 0

Topological Properties
Globularity: 0.0555177	Sterimol/B1: 2.32203	Sterimol/B2: 2.87863	Sterimol/B3: 4.71647
Sterimol/B4: 10.4516	Sterimol/L: 20.2243

Surface and Volume Properties
Accessible surface: 732.285	Positive charged surface: 493.591	Negative charged surface: 233.513	Volume: 397
Hydrophobic surface: 597.929	Hydrophilic surface: 134.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.