MMsINC Database Search


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MMsINC code: MMs01684641

Type: Neutral
Formula: C₂₁H₂₉NO₄

SMILES:

O(CC(O)CNCCOc1ccccc1OC)c1ccccc1C(C)C

InChI:

InChI=1/C21H29NO4/c1-16(2)18-8-4-5-9-19(18)26-15-17(23)14-22-12-13-25-21-11-7-6-10-20(21)24-3/h4-11,16-17,22-23H,12-15H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.207 kcal/mol

Physical Properties
Molecular Weight: 359.466 g/mol	logS: -4.08567	SlogP: 3.2269	Reactive groups: 0

Topological Properties
Globularity: 0.0604801	Sterimol/B1: 2.08793	Sterimol/B2: 3.70159	Sterimol/B3: 6.3456
Sterimol/B4: 6.48894	Sterimol/L: 19.9455

Surface and Volume Properties
Accessible surface: 711.289	Positive charged surface: 514.086	Negative charged surface: 197.203	Volume: 372.25
Hydrophobic surface: 601.154	Hydrophilic surface: 110.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01684642
ENAMINE-ZINC06605092