MMsINC Database Search


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MMsINC code: MMs01880344

Type: Neutral
Formula: C₂₅H₂₅NO₅

SMILES:

O1c2c(c3oc(C)c(c3c(c2)C)C)C(C)=C(CC(=O)NCc2ccccc2OC)C1=O

InChI:

InChI=1/C25H25NO5/c1-13-10-20-23(24-22(13)14(2)16(4)30-24)15(3)18(25(28)31-20)11-21(27)26-12-17-8-6-7-9-19(17)29-5/h6-10H,11-12H2,1-5H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.308 kcal/mol

Physical Properties
Molecular Weight: 419.477 g/mol	logS: -7.37687	SlogP: 5.03206	Reactive groups: 0

Topological Properties
Globularity: 0.0262964	Sterimol/B1: 2.58151	Sterimol/B2: 3.53987	Sterimol/B3: 4.08407
Sterimol/B4: 7.44652	Sterimol/L: 19.7802

Surface and Volume Properties
Accessible surface: 717.848	Positive charged surface: 459.17	Negative charged surface: 252.621	Volume: 402.75
Hydrophobic surface: 622.058	Hydrophilic surface: 95.79

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.