MMsINC Database Search


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MMsINC code: MMs03039824

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CC)c1cc(C(C)C)c(cc1)C(N)CC(O)=O

InChI:

InChI=1/C14H21NO3/c1-4-18-10-5-6-11(12(7-10)9(2)3)13(15)8-14(16)17/h5-7,9,13H,4,8,15H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4914 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.80951	SlogP: 2.7787	Reactive groups: 0

Topological Properties
Globularity: 0.0994455	Sterimol/B1: 3.03467	Sterimol/B2: 3.85437	Sterimol/B3: 4.15867
Sterimol/B4: 5.48689	Sterimol/L: 15.2

Surface and Volume Properties
Accessible surface: 500.238	Positive charged surface: 330.31	Negative charged surface: 169.927	Volume: 258
Hydrophobic surface: 296.919	Hydrophilic surface: 203.319

Pharmacophoric Properties
Hydrogen bond donors: 3	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.