MMsINC Database Search


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MMsINC code: MMs01456478

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)N1CCCCC1C)=O

InChI:

InChI=1/C17H21NO5/c1-12-4-2-3-7-18(12)16(19)11-23-17(20)13-5-6-14-15(10-13)22-9-8-21-14/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2746 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.16415	SlogP: 2.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0218185	Sterimol/B1: 2.22766	Sterimol/B2: 2.66542	Sterimol/B3: 3.43576
Sterimol/B4: 6.58132	Sterimol/L: 18.2364

Surface and Volume Properties
Accessible surface: 567.994	Positive charged surface: 425.513	Negative charged surface: 142.481	Volume: 299.125
Hydrophobic surface: 473.765	Hydrophilic surface: 94.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.