MMsINC Database Search


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MMsINC code: MMs01373836

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)c1c(C)c([nH]c1C)C(OCC)=O

InChI:

InChI=1/C23H23NO4/c1-4-27-23(26)20-15(2)19(16(3)24-20)22(25)28-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,21,24H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6864 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -5.08135	SlogP: 4.85014	Reactive groups: 0

Topological Properties
Globularity: 0.0909632	Sterimol/B1: 4.09459	Sterimol/B2: 4.78131	Sterimol/B3: 4.86337
Sterimol/B4: 6.82365	Sterimol/L: 18.0909

Surface and Volume Properties
Accessible surface: 672.658	Positive charged surface: 401.985	Negative charged surface: 270.673	Volume: 374.25
Hydrophobic surface: 559.01	Hydrophilic surface: 113.648

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