MMsINC Database Search


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MMsINC code: MMs02633626

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H19NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0855 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.46776	SlogP: 3.0051	Reactive groups: 0

Topological Properties
Globularity: 0.0442429	Sterimol/B1: 2.51943	Sterimol/B2: 3.06581	Sterimol/B3: 3.60072
Sterimol/B4: 7.2596	Sterimol/L: 16.4477

Surface and Volume Properties
Accessible surface: 526.984	Positive charged surface: 355.786	Negative charged surface: 171.198	Volume: 270.75
Hydrophobic surface: 395.956	Hydrophilic surface: 131.028

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02633627
PUBCHEM-ZINC00116299