MMsINC Database Search


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MMsINC code: MMs00500404

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

OC(=O)C(N1CCCCC1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H21NO3/c1-12-5-7-13(8-6-12)15(18)11-14(16(19)20)17-9-3-2-4-10-17/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1429 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.69351	SlogP: 2.50692	Reactive groups: 0

Topological Properties
Globularity: 0.100444	Sterimol/B1: 3.44665	Sterimol/B2: 3.70845	Sterimol/B3: 3.71936
Sterimol/B4: 6.4439	Sterimol/L: 15.1596

Surface and Volume Properties
Accessible surface: 509.053	Positive charged surface: 348.077	Negative charged surface: 160.976	Volume: 276.875
Hydrophobic surface: 421.133	Hydrophilic surface: 87.92

Pharmacophoric Properties
Hydrogen bond donors: 2	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.