MMsINC Database Search


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MMsINC code: MMs02282070

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C)c1cc(ccc1OC)CCN1CCCC1C(O)=O

InChI:

InChI=1/C15H21NO4/c1-19-13-6-5-11(10-14(13)20-2)7-9-16-8-3-4-12(16)15(17)18/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6168 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -1.96678	SlogP: 1.79527	Reactive groups: 0

Topological Properties
Globularity: 0.0942226	Sterimol/B1: 3.22759	Sterimol/B2: 3.47046	Sterimol/B3: 3.94956
Sterimol/B4: 6.97889	Sterimol/L: 15.2902

Surface and Volume Properties
Accessible surface: 529.794	Positive charged surface: 408.704	Negative charged surface: 121.09	Volume: 273.625
Hydrophobic surface: 431.083	Hydrophilic surface: 98.711

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.