MMsINC Database Search


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MMsINC code: MMs01795198

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)Nc2cccc(C)c2C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.875 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.42484	SlogP: 5.77788	Reactive groups: 0

Topological Properties
Globularity: 0.0429642	Sterimol/B1: 2.8952	Sterimol/B2: 4.31122	Sterimol/B3: 4.64803
Sterimol/B4: 5.17928	Sterimol/L: 22.0854

Surface and Volume Properties
Accessible surface: 691.553	Positive charged surface: 406.173	Negative charged surface: 279.587	Volume: 395.125
Hydrophobic surface: 594.827	Hydrophilic surface: 96.726

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.