MMsINC Database Search


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MMsINC code: MMs00870776

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)cc1c(OCN(C1)Cc1cc3OCOc3cc1)c2C

InChI:

InChI=1/C23H21NO5/c1-13-21-15(8-18-16-3-2-4-17(16)23(25)29-22(13)18)10-24(11-26-21)9-14-5-6-19-20(7-14)28-12-27-19/h5-8H,2-4,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.597 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.19117	SlogP: 4.46512	Reactive groups: 0

Topological Properties
Globularity: 0.0565394	Sterimol/B1: 1.969	Sterimol/B2: 3.8623	Sterimol/B3: 4.21814
Sterimol/B4: 7.40357	Sterimol/L: 19.0029

Surface and Volume Properties
Accessible surface: 639.964	Positive charged surface: 449.946	Negative charged surface: 190.018	Volume: 360.875
Hydrophobic surface: 500.394	Hydrophilic surface: 139.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.