MMsINC Database Search


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MMsINC code: MMs03607765

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C)c1ccc(CN2CCCC2C(O)=O)c(C)c1C

InChI:

InChI=1/C15H21NO3/c1-10-11(2)14(19-3)7-6-12(10)9-16-8-4-5-13(16)15(17)18/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7762 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.48932	SlogP: 2.62744	Reactive groups: 0

Topological Properties
Globularity: 0.0897357	Sterimol/B1: 2.36906	Sterimol/B2: 3.45764	Sterimol/B3: 3.7888
Sterimol/B4: 6.72434	Sterimol/L: 14.4175

Surface and Volume Properties
Accessible surface: 491.467	Positive charged surface: 374.242	Negative charged surface: 117.225	Volume: 267.375
Hydrophobic surface: 408.002	Hydrophilic surface: 83.465

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