MMsINC Database Search


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MMsINC code: MMs00488383

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O1C2(CCCCC2)C(O)(N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C16H21NO3/c1-15(19)16(10-6-3-7-11-16)20-14(18)17(15)12-13-8-4-2-5-9-13/h2,4-5,8-9,19H,3,6-7,10-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8112 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.30245	SlogP: 3.3166	Reactive groups: 0

Topological Properties
Globularity: 0.163874	Sterimol/B1: 2.04478	Sterimol/B2: 3.29415	Sterimol/B3: 5.26677
Sterimol/B4: 6.62926	Sterimol/L: 13.6406

Surface and Volume Properties
Accessible surface: 485.44	Positive charged surface: 320.675	Negative charged surface: 164.764	Volume: 271.625
Hydrophobic surface: 404.579	Hydrophilic surface: 80.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.