MMsINC Database Search


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MMsINC code: MMs02790841

Type: Neutral
Formula: C₂₀H₂₆N₂O₅

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C(/NC(=O)C)\C(=O)NC1CCCCC1

InChI:

InChI=1/C20H26N2O5/c1-13(23)21-17(20(25)22-16-7-5-4-6-8-16)11-15-9-10-18(27-14(2)24)19(12-15)26-3/h9-12,16H,4-8H2,1-3H3,(H,21,23)(H,22,25)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.831 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -4.15735	SlogP: 2.5464	Reactive groups: 0

Topological Properties
Globularity: 0.132644	Sterimol/B1: 2.2395	Sterimol/B2: 3.02237	Sterimol/B3: 5.25973
Sterimol/B4: 10.4235	Sterimol/L: 15.7078

Surface and Volume Properties
Accessible surface: 651.478	Positive charged surface: 469.286	Negative charged surface: 182.192	Volume: 359.875
Hydrophobic surface: 542.116	Hydrophilic surface: 109.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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.