MMsINC Database Search


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MMsINC code: MMs01506880

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-28-20-15-9-8-14-19(20)24-21(25)16-29-22(26)23(27,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,27H,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.887 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.37878	SlogP: 3.4245	Reactive groups: 0

Topological Properties
Globularity: 0.0712512	Sterimol/B1: 2.89473	Sterimol/B2: 3.55382	Sterimol/B3: 4.82574
Sterimol/B4: 8.3585	Sterimol/L: 17.4593

Surface and Volume Properties
Accessible surface: 683.52	Positive charged surface: 421.238	Negative charged surface: 262.282	Volume: 371.5
Hydrophobic surface: 588.774	Hydrophilic surface: 94.746

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.