MMsINC Database Search


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MMsINC code: MMs00868941

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C)CC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C27H23NO3/c1-17-8-11-20(12-9-17)25-15-23(22-6-4-5-7-24(22)28-25)27(30)31-16-26(29)21-13-10-18(2)19(3)14-21/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.651 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -8.27134	SlogP: 5.86676	Reactive groups: 0

Topological Properties
Globularity: 0.00478842	Sterimol/B1: 2.17358	Sterimol/B2: 2.51363	Sterimol/B3: 2.73752
Sterimol/B4: 12.7175	Sterimol/L: 19.1849

Surface and Volume Properties
Accessible surface: 731.506	Positive charged surface: 401.926	Negative charged surface: 318.959	Volume: 408.875
Hydrophobic surface: 647.903	Hydrophilic surface: 83.603

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.