MMsINC Database Search


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MMsINC code: MMs02585205

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CCC(=O)NCc2ccccc2)C1=O

InChI:

InChI=1/C25H25NO4/c1-14-17(4)29-23-16(3)24-21(12-20(14)23)15(2)19(25(28)30-24)10-11-22(27)26-13-18-8-6-5-7-9-18/h5-9,12H,10-11,13H2,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2742 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -6.89496	SlogP: 5.41356	Reactive groups: 0

Topological Properties
Globularity: 0.0585951	Sterimol/B1: 2.09349	Sterimol/B2: 4.17893	Sterimol/B3: 4.39516
Sterimol/B4: 8.03158	Sterimol/L: 21.1371

Surface and Volume Properties
Accessible surface: 714.77	Positive charged surface: 434.389	Negative charged surface: 274.576	Volume: 397.625
Hydrophobic surface: 610.324	Hydrophilic surface: 104.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.