MMsINC Database Search


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MMsINC code: MMs00685089

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)COc1ccccc1)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C25H23NO5/c1-4-29-25(28)23-16(2)26(3)24-19-13-9-8-12-18(19)21(14-20(23)24)31-22(27)15-30-17-10-6-5-7-11-17/h5-14H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.215 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.65988	SlogP: 5.16022	Reactive groups: 0

Topological Properties
Globularity: 0.0478549	Sterimol/B1: 2.5211	Sterimol/B2: 3.189	Sterimol/B3: 4.57927
Sterimol/B4: 12.5215	Sterimol/L: 18.934

Surface and Volume Properties
Accessible surface: 727.223	Positive charged surface: 426.079	Negative charged surface: 286.999	Volume: 401.5
Hydrophobic surface: 625.563	Hydrophilic surface: 101.66

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.