MMsINC Database Search


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MMsINC code: MMs00719600

Type: Neutral
Formula: C₁₇H₂₇NO₄

SMILES:

O1C(CN(CC1C)CCOCCOc1ccccc1OC)C

InChI:

InChI=1/C17H27NO4/c1-14-12-18(13-15(2)22-14)8-9-20-10-11-21-17-7-5-4-6-16(17)19-3/h4-7,14-15H,8-13H2,1-3H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.087 kcal/mol

Physical Properties
Molecular Weight: 309.406 g/mol	logS: -2.47207	SlogP: 2.1998	Reactive groups: 0

Topological Properties
Globularity: 0.137505	Sterimol/B1: 2.30479	Sterimol/B2: 3.20356	Sterimol/B3: 5.94429
Sterimol/B4: 7.41521	Sterimol/L: 15.8114

Surface and Volume Properties
Accessible surface: 632.683	Positive charged surface: 505.417	Negative charged surface: 127.267	Volume: 319.5
Hydrophobic surface: 564.111	Hydrophilic surface: 68.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00719601
CHEMBRIDGE-ZINC02822967