MMsINC Database Search


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MMsINC code: MMs01430547

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(c1ccc(NC(=O)C(OC(=O)c2ccc(cc2)CO)C)cc1)c1ccccc1

InChI:

InChI=1/C23H21NO5/c1-16(28-23(27)18-9-7-17(15-25)8-10-18)22(26)24-19-11-13-21(14-12-19)29-20-5-3-2-4-6-20/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.882 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.64398	SlogP: 4.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0306572	Sterimol/B1: 2.23488	Sterimol/B2: 2.28479	Sterimol/B3: 5.00084
Sterimol/B4: 8.36997	Sterimol/L: 20.5335

Surface and Volume Properties
Accessible surface: 699.648	Positive charged surface: 410.043	Negative charged surface: 289.605	Volume: 372.75
Hydrophobic surface: 549.439	Hydrophilic surface: 150.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.