MMsINC Database Search


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MMsINC code: MMs01544386

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C23H21NO4/c1-17-7-5-6-10-21(17)24-22(25)16-28-23(26)19-11-13-20(14-12-19)27-15-18-8-3-2-4-9-18/h2-14H,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.467 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.74179	SlogP: 4.63592	Reactive groups: 0

Topological Properties
Globularity: 0.0205452	Sterimol/B1: 3.01824	Sterimol/B2: 4.2443	Sterimol/B3: 4.34274
Sterimol/B4: 6.23533	Sterimol/L: 22.5675

Surface and Volume Properties
Accessible surface: 689.898	Positive charged surface: 401.531	Negative charged surface: 288.367	Volume: 365
Hydrophobic surface: 607.869	Hydrophilic surface: 82.029

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.