MMsINC Database Search


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MMsINC code: MMs00872899

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)CC(C)C)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C22H25NO4/c1-6-26-22(25)20-14(4)23(5)21-16-10-8-7-9-15(16)18(12-17(20)21)27-19(24)11-13(2)3/h7-10,12-13H,6,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.609 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -6.05473	SlogP: 5.12732	Reactive groups: 0

Topological Properties
Globularity: 0.0554461	Sterimol/B1: 2.50175	Sterimol/B2: 2.61414	Sterimol/B3: 4.55115
Sterimol/B4: 12.2562	Sterimol/L: 15.7117

Surface and Volume Properties
Accessible surface: 663.276	Positive charged surface: 419.555	Negative charged surface: 229.577	Volume: 366
Hydrophobic surface: 540.746	Hydrophilic surface: 122.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.