MMsINC Database Search


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MMsINC code: MMs01569887

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O(C)c1cc(C(OC(C(=O)Nc2ccccc2-c2ccccc2)C)=O)c(O)cc1

InChI:

InChI=1/C23H21NO5/c1-15(29-23(27)19-14-17(28-2)12-13-21(19)25)22(26)24-20-11-7-6-10-18(20)16-8-4-3-5-9-16/h3-15,25H,1-2H3,(H,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.135 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.20506	SlogP: 4.2518	Reactive groups: 0

Topological Properties
Globularity: 0.043572	Sterimol/B1: 2.80282	Sterimol/B2: 3.1225	Sterimol/B3: 4.59065
Sterimol/B4: 8.07432	Sterimol/L: 18.2706

Surface and Volume Properties
Accessible surface: 667.016	Positive charged surface: 407.426	Negative charged surface: 255.93	Volume: 373.625
Hydrophobic surface: 542.253	Hydrophilic surface: 124.763

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.