MMsINC Database Search


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MMsINC code: MMs02567920

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCC(=O)Nc2ccccc2CC)=C1c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.772 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -8.00643	SlogP: 5.05801	Reactive groups: 1

Topological Properties
Globularity: 0.0710323	Sterimol/B1: 2.51789	Sterimol/B2: 3.73203	Sterimol/B3: 7.46668
Sterimol/B4: 8.46213	Sterimol/L: 19.3865

Surface and Volume Properties
Accessible surface: 709.978	Positive charged surface: 418.988	Negative charged surface: 290.99	Volume: 398
Hydrophobic surface: 622.591	Hydrophilic surface: 87.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.