MMsINC Database Search


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MMsINC code: MMs00635290

Type: Neutral
Formula: C₁₈H₂₇NO₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H27NO3/c1-5-21-16-11-10-15(12-17(16)22-6-2)18(20)19-13(3)8-7-9-14(19)4/h10-14H,5-9H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.269 kcal/mol

Physical Properties
Molecular Weight: 305.418 g/mol	logS: -3.58877	SlogP: 3.8871	Reactive groups: 0

Topological Properties
Globularity: 0.0767044	Sterimol/B1: 2.56242	Sterimol/B2: 3.63838	Sterimol/B3: 3.64703
Sterimol/B4: 9.20099	Sterimol/L: 14.5843

Surface and Volume Properties
Accessible surface: 578.755	Positive charged surface: 426.603	Negative charged surface: 152.151	Volume: 313.5
Hydrophobic surface: 470.506	Hydrophilic surface: 108.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.