MMsINC Database Search


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MMsINC code: MMs02672562

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(=O)C1CCCCC1NC(=O)c1ccccc1)CC

InChI:

InChI=1/C16H21NO3/c1-2-20-16(19)13-10-6-7-11-14(13)17-15(18)12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3,(H,17,18)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7951 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.29224	SlogP: 2.5383	Reactive groups: 0

Topological Properties
Globularity: 0.15673	Sterimol/B1: 2.55224	Sterimol/B2: 3.87332	Sterimol/B3: 4.05113
Sterimol/B4: 8.62104	Sterimol/L: 14.4445

Surface and Volume Properties
Accessible surface: 527.802	Positive charged surface: 351.598	Negative charged surface: 176.204	Volume: 277.25
Hydrophobic surface: 456.771	Hydrophilic surface: 71.031

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