MMsINC Database Search


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MMsINC code: MMs02757773

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

Oc1ccc(cc1NC(=O)C1CCCC1)C

InChI:

InChI=1/C13H17NO2/c1-9-6-7-12(15)11(8-9)14-13(16)10-4-2-3-5-10/h6-8,10,15H,2-5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.169 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -3.03824	SlogP: 2.82932	Reactive groups: 0

Topological Properties
Globularity: 0.0440624	Sterimol/B1: 2.25328	Sterimol/B2: 2.92836	Sterimol/B3: 3.29213
Sterimol/B4: 6.76167	Sterimol/L: 13.289

Surface and Volume Properties
Accessible surface: 454.351	Positive charged surface: 317.318	Negative charged surface: 137.034	Volume: 225.125
Hydrophobic surface: 379.76	Hydrophilic surface: 74.591

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.