MMsINC Database Search


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MMsINC code: MMs01580428

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C16H21NO4/c1-11-4-3-5-12(2)17(11)15(19)10-21-16(20)13-6-8-14(18)9-7-13/h6-9,11-12,18H,3-5,10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4567 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.87981	SlogP: 2.3385	Reactive groups: 0

Topological Properties
Globularity: 0.0424432	Sterimol/B1: 2.27755	Sterimol/B2: 3.26939	Sterimol/B3: 3.87009
Sterimol/B4: 6.79311	Sterimol/L: 16.6184

Surface and Volume Properties
Accessible surface: 536.323	Positive charged surface: 356.875	Negative charged surface: 179.449	Volume: 284.125
Hydrophobic surface: 393.504	Hydrophilic surface: 142.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.