MMsINC Database Search


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MMsINC code: MMs02564299

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C22H25NO5/c1-4-5-13-28-22(25)17-7-6-8-18(15-17)23-21(24)12-10-16-9-11-19(26-2)20(14-16)27-3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,24)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.972 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.38738	SlogP: 4.3126	Reactive groups: 0

Topological Properties
Globularity: 0.0500058	Sterimol/B1: 4.31991	Sterimol/B2: 4.32691	Sterimol/B3: 4.55052
Sterimol/B4: 7.18247	Sterimol/L: 20.6938

Surface and Volume Properties
Accessible surface: 699.603	Positive charged surface: 504.227	Negative charged surface: 195.376	Volume: 378.5
Hydrophobic surface: 596.075	Hydrophilic surface: 103.528

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.