MMsINC Database Search


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MMsINC code: MMs00563829

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C(=O)C(CCC(=O)CC(Nc1ccccc1)c1ccccc1)C(OC)=O)C

InChI:

InChI=1/C22H25NO5/c1-27-21(25)19(22(26)28-2)14-13-18(24)15-20(16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h3-12,19-20,23H,13-15H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5001 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -3.81902	SlogP: 3.6369	Reactive groups: 1

Topological Properties
Globularity: 0.11681	Sterimol/B1: 3.10438	Sterimol/B2: 4.74343	Sterimol/B3: 5.73885
Sterimol/B4: 6.76424	Sterimol/L: 17.757

Surface and Volume Properties
Accessible surface: 697.346	Positive charged surface: 473.27	Negative charged surface: 224.077	Volume: 376.625
Hydrophobic surface: 607.333	Hydrophilic surface: 90.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.