MMsINC Database Search


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MMsINC code: MMs01470989

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C23H21NO4/c25-22(24-15-18-7-3-1-4-8-18)17-28-23(26)20-11-13-21(14-12-20)27-16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7532 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.52536	SlogP: 4.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0256589	Sterimol/B1: 3.09477	Sterimol/B2: 3.61749	Sterimol/B3: 3.61797
Sterimol/B4: 5.33313	Sterimol/L: 24.676

Surface and Volume Properties
Accessible surface: 711.277	Positive charged surface: 412.604	Negative charged surface: 298.674	Volume: 367.5
Hydrophobic surface: 608.092	Hydrophilic surface: 103.185

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.