MMsINC Database Search


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MMsINC code: MMs01821358

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCn1c2c(c3c1cccc3)cccc2)CCOCCO

InChI:

InChI=1/C18H21NO3/c20-10-12-22-14-13-21-11-9-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,20H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0034 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.49821	SlogP: 3.0864	Reactive groups: 0

Topological Properties
Globularity: 0.0394136	Sterimol/B1: 2.57946	Sterimol/B2: 3.07105	Sterimol/B3: 3.45412
Sterimol/B4: 9.10368	Sterimol/L: 16.4395

Surface and Volume Properties
Accessible surface: 598.397	Positive charged surface: 410.556	Negative charged surface: 176.984	Volume: 303.75
Hydrophobic surface: 537.552	Hydrophilic surface: 60.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.