MMsINC Database Search


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MMsINC code: MMs01783479

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3c4c(n(C)c3C)cccc4)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C25H25NO4/c1-5-8-17-13-23(28)30-25-15(2)22(12-11-18(17)25)29-14-21(27)24-16(3)26(4)20-10-7-6-9-19(20)24/h6-7,9-13H,5,8,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.246 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -6.93924	SlogP: 5.51854	Reactive groups: 0

Topological Properties
Globularity: 0.0156893	Sterimol/B1: 2.46868	Sterimol/B2: 2.76779	Sterimol/B3: 3.31067
Sterimol/B4: 9.18252	Sterimol/L: 17.8818

Surface and Volume Properties
Accessible surface: 683.97	Positive charged surface: 423.89	Negative charged surface: 255.536	Volume: 397.875
Hydrophobic surface: 564.405	Hydrophilic surface: 119.565

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.