MMsINC Database Search


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MMsINC code: MMs00783535

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(CC)c1cc(ccc1)C(=O)N1CCCC1

InChI:

InChI=1/C13H17NO2/c1-2-16-12-7-5-6-11(10-12)13(15)14-8-3-4-9-14/h5-7,10H,2-4,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1591 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.35499	SlogP: 2.3213	Reactive groups: 0

Topological Properties
Globularity: 0.0457452	Sterimol/B1: 2.18838	Sterimol/B2: 2.81305	Sterimol/B3: 3.58522
Sterimol/B4: 7.1963	Sterimol/L: 13.8444

Surface and Volume Properties
Accessible surface: 456.448	Positive charged surface: 323.398	Negative charged surface: 133.05	Volume: 224.875
Hydrophobic surface: 388.506	Hydrophilic surface: 67.942

Pharmacophoric Properties
Hydrogen bond donors: 0	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.