MMsINC Database Search


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MMsINC code: MMs00888434

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H24N2O6/c1-4-29-21(26)15-6-8-16(9-7-15)23-20(25)19(24)22-12-11-14-5-10-17(27-2)18(13-14)28-3/h5-10,13H,4,11-12H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.8 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -4.39861	SlogP: 2.17787	Reactive groups: 0

Topological Properties
Globularity: 0.0211931	Sterimol/B1: 3.16711	Sterimol/B2: 3.65791	Sterimol/B3: 4.74855
Sterimol/B4: 4.80429	Sterimol/L: 25.3757

Surface and Volume Properties
Accessible surface: 731.138	Positive charged surface: 520.73	Negative charged surface: 210.408	Volume: 379.25
Hydrophobic surface: 554.169	Hydrophilic surface: 176.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.