MMsINC Database Search


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MMsINC code: MMs01586412

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)=O

InChI:

InChI=1/C23H21NO5/c25-19-11-12-20(21(26)13-19)23(28)29-16-22(27)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,25-26H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.255 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -4.64509	SlogP: 4.0164	Reactive groups: 0

Topological Properties
Globularity: 0.0614401	Sterimol/B1: 2.47961	Sterimol/B2: 2.92964	Sterimol/B3: 4.22596
Sterimol/B4: 11.5229	Sterimol/L: 17.0892

Surface and Volume Properties
Accessible surface: 661.807	Positive charged surface: 380.574	Negative charged surface: 281.233	Volume: 372
Hydrophobic surface: 501.551	Hydrophilic surface: 160.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.