MMsINC Database Search


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MMsINC code: MMs03515690

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CCCC)c1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.65 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.20169	SlogP: 1.81987	Reactive groups: 0

Topological Properties
Globularity: 0.03453	Sterimol/B1: 3.10567	Sterimol/B2: 3.23712	Sterimol/B3: 3.50887
Sterimol/B4: 4.53558	Sterimol/L: 17.0833

Surface and Volume Properties
Accessible surface: 502.266	Positive charged surface: 342.27	Negative charged surface: 159.995	Volume: 241.625
Hydrophobic surface: 333.913	Hydrophilic surface: 168.353

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.