MMsINC Database Search


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MMsINC code: MMs00646619

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(cc1)C(OC1CCCCC1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.014 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.3085	SlogP: 4.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0326376	Sterimol/B1: 2.38495	Sterimol/B2: 3.46612	Sterimol/B3: 3.57227
Sterimol/B4: 9.4708	Sterimol/L: 20.7318

Surface and Volume Properties
Accessible surface: 693.913	Positive charged surface: 503.628	Negative charged surface: 190.285	Volume: 376.625
Hydrophobic surface: 618.744	Hydrophilic surface: 75.169

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