MMsINC Database Search


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MMsINC code: MMs02840349

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

Oc1ccccc1C(OCCCN1CCCCC1C)=O

InChI:

InChI=1/C16H23NO3/c1-13-7-4-5-10-17(13)11-6-12-20-16(19)14-8-2-3-9-15(14)18/h2-3,8-9,13,18H,4-7,10-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5184 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.58568	SlogP: 2.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0399908	Sterimol/B1: 2.17255	Sterimol/B2: 2.44447	Sterimol/B3: 4.45088
Sterimol/B4: 6.30703	Sterimol/L: 17.0231

Surface and Volume Properties
Accessible surface: 554.233	Positive charged surface: 402.663	Negative charged surface: 151.57	Volume: 282.875
Hydrophobic surface: 459.841	Hydrophilic surface: 94.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02840350
PUBCHEM-ZINC01997759