MMsINC Database Search


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MMsINC code: MMs02554376

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

Oc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H17NO2/c15-12-8-6-10(7-9-12)13(16)14-11-4-2-1-3-5-11/h6-9,11,15H,1-5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5549 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.6402	SlogP: 2.4547	Reactive groups: 0

Topological Properties
Globularity: 0.0538306	Sterimol/B1: 2.45667	Sterimol/B2: 2.76478	Sterimol/B3: 3.65675
Sterimol/B4: 4.96425	Sterimol/L: 14.8972

Surface and Volume Properties
Accessible surface: 451.333	Positive charged surface: 301.403	Negative charged surface: 149.93	Volume: 222.875
Hydrophobic surface: 365.641	Hydrophilic surface: 85.692

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