MMsINC Database Search


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MMsINC code: MMs02322686

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(C(N1CCCCC1)c1ccccc1)C(O)=O

InChI:

InChI=1/C14H19NO3/c16-13(14(17)18)12(11-7-3-1-4-8-11)15-9-5-2-6-10-15/h1,3-4,7-8,12-13,16H,2,5-6,9-10H2,(H,17,18)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8226 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.80378	SlogP: 1.7546	Reactive groups: 0

Topological Properties
Globularity: 0.205873	Sterimol/B1: 3.6463	Sterimol/B2: 3.72564	Sterimol/B3: 4.21062
Sterimol/B4: 5.86156	Sterimol/L: 12.2187

Surface and Volume Properties
Accessible surface: 449.908	Positive charged surface: 303.373	Negative charged surface: 146.534	Volume: 243
Hydrophobic surface: 341.455	Hydrophilic surface: 108.453

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.