MMsINC Database Search


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MMsINC code: MMs01415198

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-17(18-9-4-2-5-10-18)24-22(25)16-27-23(26)19-11-8-14-21(15-19)28-20-12-6-3-7-13-20/h2-15,17H,16H2,1H3,(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0515 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.817	SlogP: 4.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0387147	Sterimol/B1: 1.969	Sterimol/B2: 4.98466	Sterimol/B3: 5.17635
Sterimol/B4: 5.55625	Sterimol/L: 21.236

Surface and Volume Properties
Accessible surface: 688.125	Positive charged surface: 392.656	Negative charged surface: 295.469	Volume: 367.875
Hydrophobic surface: 592.419	Hydrophilic surface: 95.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.