MMsINC Database Search


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MMsINC code: MMs00715476

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC(=O)CCCC(=O)NCCCCc1ccccc1

InChI:

InChI=1/C15H21NO3/c17-14(10-6-11-15(18)19)16-12-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4895 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.27092	SlogP: 2.38037	Reactive groups: 0

Topological Properties
Globularity: 0.0339424	Sterimol/B1: 2.6526	Sterimol/B2: 3.61672	Sterimol/B3: 3.62525
Sterimol/B4: 4.19065	Sterimol/L: 20.4285

Surface and Volume Properties
Accessible surface: 559.392	Positive charged surface: 378.845	Negative charged surface: 180.547	Volume: 270.625
Hydrophobic surface: 413.791	Hydrophilic surface: 145.601

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

MMs00715477
CHEMBRIDGE-ZINC02755563