MMsINC Database Search


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MMsINC code: MMs02363112

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)C1CC(c2[nH]c3c(c12)cccc3)C)CC

InChI:

InChI=1/C15H17NO2/c1-3-18-15(17)11-8-9(2)14-13(11)10-6-4-5-7-12(10)16-14/h4-7,9,11,16H,3,8H2,1-2H3/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6435 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.06008	SlogP: 3.3218	Reactive groups: 0

Topological Properties
Globularity: 0.0594082	Sterimol/B1: 2.93133	Sterimol/B2: 3.58159	Sterimol/B3: 4.52076
Sterimol/B4: 6.91941	Sterimol/L: 13.7952

Surface and Volume Properties
Accessible surface: 480.486	Positive charged surface: 329.593	Negative charged surface: 146.582	Volume: 247
Hydrophobic surface: 391.532	Hydrophilic surface: 88.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.