MMsINC Database Search


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MMsINC code: MMs02357872

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

Oc1cc(O)ccc1C(=O)CCCCCCCCC#N

InChI:

InChI=1/C16H21NO3/c17-11-7-5-3-1-2-4-6-8-15(19)14-10-9-13(18)12-16(14)20/h9-10,12,18,20H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.05 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.57152	SlogP: 3.92488	Reactive groups: 0

Topological Properties
Globularity: 0.0136585	Sterimol/B1: 2.30205	Sterimol/B2: 2.55091	Sterimol/B3: 2.61595
Sterimol/B4: 5.86573	Sterimol/L: 20.9233

Surface and Volume Properties
Accessible surface: 574.712	Positive charged surface: 399.516	Negative charged surface: 175.196	Volume: 282.375
Hydrophobic surface: 373.987	Hydrophilic surface: 200.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.