MMsINC Database Search


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MMsINC code: MMs01491273

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(CCC(OCC(=O)N1CCCCC1)=O)c1ccccc1

InChI:

InChI=1/C16H21NO4/c18-15(17-10-5-2-6-11-17)13-21-16(19)9-12-20-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2442 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.54608	SlogP: 2.0112	Reactive groups: 1

Topological Properties
Globularity: 0.0166016	Sterimol/B1: 3.03517	Sterimol/B2: 3.15399	Sterimol/B3: 3.25288
Sterimol/B4: 4.89332	Sterimol/L: 19.1075

Surface and Volume Properties
Accessible surface: 575.529	Positive charged surface: 393.059	Negative charged surface: 182.47	Volume: 289.875
Hydrophobic surface: 493.561	Hydrophilic surface: 81.968

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

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.