MMsINC Database Search


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MMsINC code: MMs03322943

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O1CCN(CC1)CC(C(O)(c1ccccc1)c1ccccc1)COC

InChI:

InChI=1/C21H27NO3/c1-24-17-20(16-22-12-14-25-15-13-22)21(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20,23H,12-17H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.697 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -3.33214	SlogP: 2.8288	Reactive groups: 0

Topological Properties
Globularity: 0.232538	Sterimol/B1: 2.42208	Sterimol/B2: 4.06527	Sterimol/B3: 4.13553
Sterimol/B4: 8.7082	Sterimol/L: 13.2494

Surface and Volume Properties
Accessible surface: 557.972	Positive charged surface: 429.096	Negative charged surface: 128.876	Volume: 346.5
Hydrophobic surface: 520.003	Hydrophilic surface: 37.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03322944
PUBCHEM-ZINC05606346