MMsINC Database Search


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MMsINC code: MMs02585210

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCc2ccc(cc2)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8418 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.05549	SlogP: 5.41356	Reactive groups: 0

Topological Properties
Globularity: 0.0684789	Sterimol/B1: 2.26601	Sterimol/B2: 4.2451	Sterimol/B3: 6.15406
Sterimol/B4: 6.68832	Sterimol/L: 21.3629

Surface and Volume Properties
Accessible surface: 722.571	Positive charged surface: 435.176	Negative charged surface: 281.158	Volume: 398.375
Hydrophobic surface: 615.964	Hydrophilic surface: 106.607

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.