MMsINC Database Search


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MMsINC code: MMs01556332

Type: Neutral
Formula: C₂₃H₂₃NO₄

SMILES:

O(CC)c1ccc(cc1)CN(C(=O)COC(=O)c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C23H23NO4/c1-3-27-19-13-11-17(12-14-19)15-24(2)22(25)16-28-23(26)21-10-6-8-18-7-4-5-9-20(18)21/h4-14H,3,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.256 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -5.85656	SlogP: 4.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0821838	Sterimol/B1: 2.29038	Sterimol/B2: 3.65214	Sterimol/B3: 5.88935
Sterimol/B4: 8.47487	Sterimol/L: 20.1791

Surface and Volume Properties
Accessible surface: 682.207	Positive charged surface: 433.633	Negative charged surface: 238.043	Volume: 372.625
Hydrophobic surface: 588.519	Hydrophilic surface: 93.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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.