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MMsINC code: MMs01712954

Type: Neutral
Formula: C₂₁H₂₉NO₄

SMILES:

O(C(c1ccc(cc1)C)c1ccccc1)CC(O)CN(CCO)CCO

InChI:

InChI=1/C21H29NO4/c1-17-7-9-19(10-8-17)21(18-5-3-2-4-6-18)26-16-20(25)15-22(11-13-23)12-14-24/h2-10,20-21,23-25H,11-16H2,1H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.358 kcal/mol

Physical Properties
Molecular Weight: 359.466 g/mol	logS: -3.03317	SlogP: 1.84402	Reactive groups: 0

Topological Properties
Globularity: 0.0929749	Sterimol/B1: 2.14269	Sterimol/B2: 3.06808	Sterimol/B3: 4.55685
Sterimol/B4: 10.192	Sterimol/L: 17.4125

Surface and Volume Properties
Accessible surface: 670.969	Positive charged surface: 477.734	Negative charged surface: 193.234	Volume: 368.625
Hydrophobic surface: 552.262	Hydrophilic surface: 118.707

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01712955
ENAMINE-ZINC06934336