MMsINC Database Search


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MMsINC code: MMs01894138

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)CCC

InChI:

InChI=1/C18H21NO2/c1-2-11-21-13-14(20)12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,20H,2,11-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3426 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.88455	SlogP: 3.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0473651	Sterimol/B1: 2.61816	Sterimol/B2: 3.87824	Sterimol/B3: 5.9332
Sterimol/B4: 5.98203	Sterimol/L: 16.0626

Surface and Volume Properties
Accessible surface: 558.582	Positive charged surface: 353.171	Negative charged surface: 194.002	Volume: 295.5
Hydrophobic surface: 501.329	Hydrophilic surface: 57.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.