MMsINC Database Search


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MMsINC code: MMs00857683

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O(CC(OCC)=O)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C23H25NO5/c1-5-27-18-9-7-17(8-10-18)24-15(3)23(16(4)25)20-13-19(11-12-21(20)24)29-14-22(26)28-6-2/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.336 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.18166	SlogP: 4.48212	Reactive groups: 1

Topological Properties
Globularity: 0.025385	Sterimol/B1: 2.19208	Sterimol/B2: 2.95344	Sterimol/B3: 3.98618
Sterimol/B4: 11.2443	Sterimol/L: 21.0274

Surface and Volume Properties
Accessible surface: 723.047	Positive charged surface: 460.969	Negative charged surface: 256.119	Volume: 386.25
Hydrophobic surface: 576.788	Hydrophilic surface: 146.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.