MMsINC Database Search


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MMsINC code: MMs00317342

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O1CCN(CC1)CC(O)COc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C20H25NO4/c22-18(14-21-10-12-23-13-11-21)16-25-20-8-6-19(7-9-20)24-15-17-4-2-1-3-5-17/h1-9,18,22H,10-16H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.049 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.24037	SlogP: 2.6039	Reactive groups: 0

Topological Properties
Globularity: 0.0329456	Sterimol/B1: 3.17187	Sterimol/B2: 3.53904	Sterimol/B3: 3.99907
Sterimol/B4: 5.15002	Sterimol/L: 21.7687

Surface and Volume Properties
Accessible surface: 660.67	Positive charged surface: 460.912	Negative charged surface: 199.758	Volume: 343.625
Hydrophobic surface: 589.328	Hydrophilic surface: 71.342

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

MMs00317343
ASINEX-ZINC04197162