MMsINC Database Search


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MMsINC code: MMs01665597

Type: Neutral
Formula: C₂₅H₂₃NO₃

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1-c1ccccc1

InChI:

InChI=1/C25H23NO3/c1-3-29-25(28)24-17(2)26(16-18-10-6-4-7-11-18)22-14-20(23(27)15-21(22)24)19-12-8-5-9-13-19/h4-15,27H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.033 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.42345	SlogP: 5.81372	Reactive groups: 0

Topological Properties
Globularity: 0.142864	Sterimol/B1: 2.48816	Sterimol/B2: 2.6239	Sterimol/B3: 5.58032
Sterimol/B4: 9.67158	Sterimol/L: 16.8362

Surface and Volume Properties
Accessible surface: 672.256	Positive charged surface: 391.868	Negative charged surface: 270.957	Volume: 389
Hydrophobic surface: 563.408	Hydrophilic surface: 108.848

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.