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MMsINC code: MMs01699456

Type: Neutral
Formula: C₂₅H₂₉NO₄

SMILES:

O(C)c1cc(ccc1OC)CN(CC(O)COc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C25H29NO4/c1-26(16-19-9-14-24(28-2)25(15-19)29-3)17-22(27)18-30-23-12-10-21(11-13-23)20-7-5-4-6-8-20/h4-15,22,27H,16-18H2,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.688 kcal/mol

Physical Properties
Molecular Weight: 407.51 g/mol	logS: -5.42565	SlogP: 4.5089	Reactive groups: 0

Topological Properties
Globularity: 0.0361907	Sterimol/B1: 2.2138	Sterimol/B2: 4.15406	Sterimol/B3: 4.20615
Sterimol/B4: 7.48914	Sterimol/L: 24.7966

Surface and Volume Properties
Accessible surface: 751.747	Positive charged surface: 516.383	Negative charged surface: 224.002	Volume: 411.25
Hydrophobic surface: 680.185	Hydrophilic surface: 71.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01699457
ENAMINE-ZINC06790337