MMsINC Database Search


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MMsINC code: MMs01783559

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O1c2c(ccc(OCC(=O)c3c4cc(OC)ccc4n(C)c3C)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C25H25NO5/c1-13-14(2)25(28)31-24-15(3)22(10-8-18(13)24)30-12-21(27)23-16(4)26(5)20-9-7-17(29-6)11-19(20)23/h7-11H,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.1 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -5.97613	SlogP: 5.13704	Reactive groups: 0

Topological Properties
Globularity: 0.0894699	Sterimol/B1: 2.05609	Sterimol/B2: 5.9157	Sterimol/B3: 6.50317
Sterimol/B4: 7.50432	Sterimol/L: 19.0284

Surface and Volume Properties
Accessible surface: 717.752	Positive charged surface: 459.032	Negative charged surface: 254.044	Volume: 405.125
Hydrophobic surface: 618.965	Hydrophilic surface: 98.787

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.