MMsINC Database Search


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MMsINC code: MMs00092975

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C14H21NO3/c1-12-2-4-14(5-3-12)18-11-13(16)10-15-6-8-17-9-7-15/h2-5,13,16H,6-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4728 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -1.89601	SlogP: 1.06692	Reactive groups: 0

Topological Properties
Globularity: 0.0375247	Sterimol/B1: 2.958	Sterimol/B2: 3.10648	Sterimol/B3: 4.06195
Sterimol/B4: 4.42694	Sterimol/L: 16.8427

Surface and Volume Properties
Accessible surface: 518.611	Positive charged surface: 385.706	Negative charged surface: 132.905	Volume: 255.875
Hydrophobic surface: 455.362	Hydrophilic surface: 63.249

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

MMs00092976
ASINEX-ZINC00209970