MMsINC Database Search


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MMsINC code: MMs01041275

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O1c2c(ccc3OCN(Cc23)CCCC)C(=CC1=O)C

InChI:

InChI=1/C16H19NO3/c1-3-4-7-17-9-13-14(19-10-17)6-5-12-11(2)8-15(18)20-16(12)13/h5-6,8H,3-4,7,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.807 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.92177	SlogP: 3.2273	Reactive groups: 0

Topological Properties
Globularity: 0.0258418	Sterimol/B1: 2.56637	Sterimol/B2: 3.81475	Sterimol/B3: 4.78449
Sterimol/B4: 5.45637	Sterimol/L: 17.0227

Surface and Volume Properties
Accessible surface: 512.367	Positive charged surface: 347.433	Negative charged surface: 164.934	Volume: 269.375
Hydrophobic surface: 397.878	Hydrophilic surface: 114.489

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

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.