MMsINC Database Search


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MMsINC code: MMs02357448

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C)c1cc(ccc1)\C=C(\NC(=O)c1ccccc1)/C(OCCCC)=O

InChI:

InChI=1/C21H23NO4/c1-3-4-13-26-21(24)19(15-16-9-8-12-18(14-16)25-2)22-20(23)17-10-6-5-7-11-17/h5-12,14-15H,3-4,13H2,1-2H3,(H,22,23)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.401 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.37303	SlogP: 3.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0382339	Sterimol/B1: 2.83909	Sterimol/B2: 3.82956	Sterimol/B3: 6.40677
Sterimol/B4: 6.89457	Sterimol/L: 17.9766

Surface and Volume Properties
Accessible surface: 660.199	Positive charged surface: 432.978	Negative charged surface: 227.221	Volume: 353.5
Hydrophobic surface: 572.67	Hydrophilic surface: 87.529

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.