MMsINC Database Search


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MMsINC code: MMs03121347

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.779 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -8.28986	SlogP: 5.24124	Reactive groups: 0

Topological Properties
Globularity: 0.157937	Sterimol/B1: 5.24807	Sterimol/B2: 5.91618	Sterimol/B3: 5.93029
Sterimol/B4: 6.37555	Sterimol/L: 16.6644

Surface and Volume Properties
Accessible surface: 707.599	Positive charged surface: 372.739	Negative charged surface: 334.86	Volume: 399.125
Hydrophobic surface: 543.048	Hydrophilic surface: 164.551

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.