MMsINC Database Search


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MMsINC code: MMs00812684

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)c1ccc(cc1)CN1CC(CCC1)CO

InChI:

InChI=1/C14H19NO3/c16-10-12-2-1-7-15(9-12)8-11-3-5-13(6-4-11)14(17)18/h3-6,12,16H,1-2,7-10H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4552 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.6519	SlogP: 1.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0791282	Sterimol/B1: 2.34719	Sterimol/B2: 2.99873	Sterimol/B3: 3.91663
Sterimol/B4: 5.91865	Sterimol/L: 16.047

Surface and Volume Properties
Accessible surface: 482.604	Positive charged surface: 348.132	Negative charged surface: 134.472	Volume: 246.5
Hydrophobic surface: 332.439	Hydrophilic surface: 150.165

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.