MMsINC Database Search


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MMsINC code: MMs00870152

Type: Neutral
Formula: C₂₅H₂₉NO₄

SMILES:

O(C(=O)c1c2cc(OC)ccc2n(c1C)-c1ccc(OCC)cc1)C1CCCCC1

InChI:

InChI=1/C25H29NO4/c1-4-29-19-12-10-18(11-13-19)26-17(2)24(22-16-21(28-3)14-15-23(22)26)25(27)30-20-8-6-5-7-9-20/h10-16,20H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.574 kcal/mol

Physical Properties
Molecular Weight: 407.51 g/mol	logS: -5.98688	SlogP: 5.83572	Reactive groups: 0

Topological Properties
Globularity: 0.0339896	Sterimol/B1: 2.95167	Sterimol/B2: 3.60385	Sterimol/B3: 3.75111
Sterimol/B4: 10.5029	Sterimol/L: 20.7815

Surface and Volume Properties
Accessible surface: 734.615	Positive charged surface: 500.292	Negative charged surface: 228.08	Volume: 408.625
Hydrophobic surface: 660.723	Hydrophilic surface: 73.892

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.