MMsINC Database Search


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MMsINC code: MMs00860737

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O(C(=O)COc1ccccc1)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.642 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.20919	SlogP: 5.12592	Reactive groups: 0

Topological Properties
Globularity: 0.0465243	Sterimol/B1: 3.11928	Sterimol/B2: 4.26687	Sterimol/B3: 4.56301
Sterimol/B4: 7.19632	Sterimol/L: 20.6338

Surface and Volume Properties
Accessible surface: 703.618	Positive charged surface: 383.104	Negative charged surface: 315.547	Volume: 388.125
Hydrophobic surface: 618.748	Hydrophilic surface: 84.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.