MMsINC Database Search


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MMsINC code: MMs02573747

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(c1ccc(NC(=O)COC(=O)c2ccc(OCC)cc2)cc1)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-2-27-19-12-8-17(9-13-19)23(26)28-16-22(25)24-18-10-14-21(15-11-18)29-20-6-4-3-5-7-20/h3-15H,2,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.871 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.92334	SlogP: 4.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0194054	Sterimol/B1: 2.73662	Sterimol/B2: 3.14551	Sterimol/B3: 3.62996
Sterimol/B4: 8.50035	Sterimol/L: 20.9946

Surface and Volume Properties
Accessible surface: 714.686	Positive charged surface: 428.333	Negative charged surface: 286.354	Volume: 376.125
Hydrophobic surface: 598.008	Hydrophilic surface: 116.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.