MMsINC Database Search


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MMsINC code: MMs02869080

Type: Neutral
Formula: C₂₈H₁₉NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C28H19NO3/c30-27(25-16-5-10-19-8-1-3-14-23(19)25)29-21-12-7-13-22(18-21)32-28(31)26-17-6-11-20-9-2-4-15-24(20)26/h1-18H,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.224 kcal/mol

Physical Properties
Molecular Weight: 417.464 g/mol	logS: -9.22469	SlogP: 6.4645	Reactive groups: 0

Topological Properties
Globularity: 0.0686934	Sterimol/B1: 2.42465	Sterimol/B2: 3.8973	Sterimol/B3: 4.42773
Sterimol/B4: 9.06375	Sterimol/L: 19.3102

Surface and Volume Properties
Accessible surface: 700.615	Positive charged surface: 361.757	Negative charged surface: 318.017	Volume: 402.875
Hydrophobic surface: 650.406	Hydrophilic surface: 50.209

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: 0

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Ions/Tautomers related molecules: no related molecules available.