MMsINC Database Search


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MMsINC code: MMs02993583

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC(CCC1)CO

InChI:

InChI=1/C14H19NO3/c1-18-13-6-4-12(5-7-13)14(17)15-8-2-3-11(9-15)10-16/h4-7,11,16H,2-3,8-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.52 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.90157	SlogP: 1.5397	Reactive groups: 0

Topological Properties
Globularity: 0.0650793	Sterimol/B1: 3.20465	Sterimol/B2: 3.31406	Sterimol/B3: 3.38575
Sterimol/B4: 4.92285	Sterimol/L: 15.7489

Surface and Volume Properties
Accessible surface: 482.404	Positive charged surface: 363.743	Negative charged surface: 118.662	Volume: 245.75
Hydrophobic surface: 389.994	Hydrophilic surface: 92.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.