MMsINC Database Search


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MMsINC code: MMs02999872

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(=O)C1CCCN(C1)C(=O)Cc1ccccc1)CC

InChI:

InChI=1/C16H21NO3/c1-2-20-16(19)14-9-6-10-17(12-14)15(18)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7324 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.53073	SlogP: 2.03077	Reactive groups: 0

Topological Properties
Globularity: 0.0740203	Sterimol/B1: 1.969	Sterimol/B2: 3.63637	Sterimol/B3: 3.79791
Sterimol/B4: 8.60385	Sterimol/L: 15.5201

Surface and Volume Properties
Accessible surface: 549.318	Positive charged surface: 383.21	Negative charged surface: 166.108	Volume: 278.875
Hydrophobic surface: 467.685	Hydrophilic surface: 81.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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.