MMsINC Database Search


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MMsINC code: MMs00998354

Type: Neutral
Formula: C₂₄H₂₇NO₄

SMILES:

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

InChI:

InChI=1/C24H27NO4/c1-5-17(6-2)23(26)29-19-13-14-21-20(15-19)22(24(27)28-7-3)16(4)25(21)18-11-9-8-10-12-18/h8-15,17H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.339 kcal/mol

Physical Properties
Molecular Weight: 393.483 g/mol	logS: -6.20248	SlogP: 5.45722	Reactive groups: 0

Topological Properties
Globularity: 0.0872593	Sterimol/B1: 2.42935	Sterimol/B2: 6.3114	Sterimol/B3: 6.31564
Sterimol/B4: 8.72623	Sterimol/L: 16.5842

Surface and Volume Properties
Accessible surface: 727.353	Positive charged surface: 451.973	Negative charged surface: 269.42	Volume: 396.875
Hydrophobic surface: 600.237	Hydrophilic surface: 127.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.