MMsINC Database Search


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MMsINC code: MMs03088519

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(=O)CCCc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C14H17NO2/c1-15-10-11(6-5-9-14(16)17-2)12-7-3-4-8-13(12)15/h3-4,7-8,10H,5-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.634 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.09568	SlogP: 3.03317	Reactive groups: 1

Topological Properties
Globularity: 0.072839	Sterimol/B1: 2.41133	Sterimol/B2: 2.54028	Sterimol/B3: 4.17016
Sterimol/B4: 7.63352	Sterimol/L: 15.0155

Surface and Volume Properties
Accessible surface: 480.455	Positive charged surface: 348.11	Negative charged surface: 128.379	Volume: 240
Hydrophobic surface: 423.893	Hydrophilic surface: 56.562

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.