MMsINC Database Search


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MMsINC code: MMs01580375

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(OC(=O)c2ccc(O)cc2)C)cc1

InChI:

InChI=1/C23H21NO5/c1-16(29-23(27)18-7-11-20(25)12-8-18)22(26)24-19-9-13-21(14-10-19)28-15-17-5-3-2-4-6-17/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.86 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.54658	SlogP: 4.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0279823	Sterimol/B1: 2.27894	Sterimol/B2: 2.49864	Sterimol/B3: 4.23892
Sterimol/B4: 7.82291	Sterimol/L: 22.6987

Surface and Volume Properties
Accessible surface: 712.208	Positive charged surface: 406.447	Negative charged surface: 305.761	Volume: 373.625
Hydrophobic surface: 562	Hydrophilic surface: 150.208

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