MMsINC Database Search


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MMsINC code: MMs00857689

Type: Neutral
Formula: C₂₄H₂₉NO₅

SMILES:

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

InChI:

InChI=1/C24H29NO5/c1-6-28-21(26)14-30-20-12-19-22(24(27)29-7-2)16(5)25(13-15(3)4)23(19)18-11-9-8-10-17(18)20/h8-12,15H,6-7,13-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.678 kcal/mol

Physical Properties
Molecular Weight: 411.498 g/mol	logS: -5.98551	SlogP: 5.14392	Reactive groups: 1

Topological Properties
Globularity: 0.0544076	Sterimol/B1: 3.42204	Sterimol/B2: 4.22094	Sterimol/B3: 6.73206
Sterimol/B4: 8.52027	Sterimol/L: 18.8184

Surface and Volume Properties
Accessible surface: 728.917	Positive charged surface: 465.769	Negative charged surface: 247	Volume: 409.25
Hydrophobic surface: 562.852	Hydrophilic surface: 166.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.