MMsINC Database Search


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MMsINC code: MMs00481222

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(CC)c1ccccc1C(=O)NC(C(C)C)C(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C22H25NO5/c1-5-27-19-9-7-6-8-18(19)21(25)23-20(14(2)3)22(26)28-17-12-10-16(11-13-17)15(4)24/h6-14,20H,5H2,1-4H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.988 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.09212	SlogP: 3.6479	Reactive groups: 0

Topological Properties
Globularity: 0.0575711	Sterimol/B1: 2.63266	Sterimol/B2: 3.70494	Sterimol/B3: 5.05161
Sterimol/B4: 7.2736	Sterimol/L: 20.2752

Surface and Volume Properties
Accessible surface: 682.043	Positive charged surface: 417.982	Negative charged surface: 264.061	Volume: 375.375
Hydrophobic surface: 537.776	Hydrophilic surface: 144.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.