MMsINC Database Search


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MMsINC code: MMs00665670

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O(C(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C25H21NO4/c1-16-12-13-17(2)22(14-16)30-25(29)21(15-18-8-4-3-5-9-18)26-23(27)19-10-6-7-11-20(19)24(26)28/h3-14,21H,15H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8121 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.53899	SlogP: 4.11631	Reactive groups: 0

Topological Properties
Globularity: 0.126512	Sterimol/B1: 2.52763	Sterimol/B2: 4.56026	Sterimol/B3: 5.66436
Sterimol/B4: 7.7869	Sterimol/L: 15.373

Surface and Volume Properties
Accessible surface: 655.319	Positive charged surface: 356.707	Negative charged surface: 298.612	Volume: 385.375
Hydrophobic surface: 583.093	Hydrophilic surface: 72.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.