MMsINC Database Search


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MMsINC code: MMs02662948

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/h4-5,8-10,15H,1-3,6-7H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0574 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -3.07954	SlogP: 2.911	Reactive groups: 0

Topological Properties
Globularity: 0.0425282	Sterimol/B1: 2.4938	Sterimol/B2: 2.99198	Sterimol/B3: 3.1115
Sterimol/B4: 5.64054	Sterimol/L: 14.178

Surface and Volume Properties
Accessible surface: 441.38	Positive charged surface: 306.422	Negative charged surface: 134.958	Volume: 223.125
Hydrophobic surface: 367.74	Hydrophilic surface: 73.64

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.