MMsINC Database Search


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MMsINC code: MMs02734123

Type: Neutral
Formula: C₂₅H₃₃NO₄

SMILES:

O(C)c1cc(ccc1OC)CCN(C(=O)C1CCCCC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C25H33NO4/c1-28-22-12-9-20(10-13-22)18-26(25(27)21-7-5-4-6-8-21)16-15-19-11-14-23(29-2)24(17-19)30-3/h9-14,17,21H,4-8,15-16,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.991 kcal/mol

Physical Properties
Molecular Weight: 411.542 g/mol	logS: -5.26005	SlogP: 5.13037	Reactive groups: 0

Topological Properties
Globularity: 0.113559	Sterimol/B1: 2.1043	Sterimol/B2: 4.4304	Sterimol/B3: 5.94641
Sterimol/B4: 9.59428	Sterimol/L: 16.4921

Surface and Volume Properties
Accessible surface: 699.572	Positive charged surface: 532.725	Negative charged surface: 166.847	Volume: 424.625
Hydrophobic surface: 645.639	Hydrophilic surface: 53.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.