MMsINC Database Search


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MMsINC code: MMs00785204

Type: Neutral
Formula: C₂₃H₂₇NO₅

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(OCC)=O

InChI:

InChI=1/C23H27NO5/c1-4-6-15-29-20-13-9-18(10-14-20)22(25)24-21(23(26)28-5-2)16-17-7-11-19(27-3)12-8-17/h7-14,16H,4-6,15H2,1-3H3,(H,24,25)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.598 kcal/mol

Physical Properties
Molecular Weight: 397.471 g/mol	logS: -5.75062	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0613404	Sterimol/B1: 2.63936	Sterimol/B2: 5.13347	Sterimol/B3: 7.63254
Sterimol/B4: 8.31674	Sterimol/L: 17.7505

Surface and Volume Properties
Accessible surface: 733.44	Positive charged surface: 496.456	Negative charged surface: 236.985	Volume: 393.875
Hydrophobic surface: 610.483	Hydrophilic surface: 122.957

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.