MMsINC Database Search


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MMsINC code: MMs00078776

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8485 kcal/mol

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

Topological Properties
Globularity: 0.0327219	Sterimol/B1: 2.84248	Sterimol/B2: 3.14436	Sterimol/B3: 3.21582
Sterimol/B4: 4.9377	Sterimol/L: 15.5627

Surface and Volume Properties
Accessible surface: 459.265	Positive charged surface: 326.887	Negative charged surface: 132.378	Volume: 222.75
Hydrophobic surface: 391.208	Hydrophilic surface: 68.057

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.