MMsINC Database Search


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MMsINC code: MMs02240508

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC1CCCCC1NC(=O)c1ccccc1

InChI:

InChI=1/C13H17NO2/c15-12-9-5-4-8-11(12)14-13(16)10-6-2-1-3-7-10/h1-3,6-7,11-12,15H,4-5,8-9H2,(H,14,16)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6829 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.28439	SlogP: 1.7199	Reactive groups: 0

Topological Properties
Globularity: 0.0698854	Sterimol/B1: 2.93575	Sterimol/B2: 3.41279	Sterimol/B3: 3.81988
Sterimol/B4: 3.92678	Sterimol/L: 14.3086

Surface and Volume Properties
Accessible surface: 447.572	Positive charged surface: 288.581	Negative charged surface: 158.99	Volume: 222.75
Hydrophobic surface: 368.805	Hydrophilic surface: 78.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.