MMsINC Database Search


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MMsINC code: MMs01736913

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O1CCc2c(n3CCCc4c3c2ccc4)C1=O

InChI:

InChI=1/C14H13NO2/c16-14-13-11(6-8-17-14)10-5-1-3-9-4-2-7-15(13)12(9)10/h1,3,5H,2,4,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.296 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.67295	SlogP: 2.56674	Reactive groups: 0

Topological Properties
Globularity: 0.0510904	Sterimol/B1: 2.53384	Sterimol/B2: 2.78552	Sterimol/B3: 3.00842
Sterimol/B4: 7.78159	Sterimol/L: 11.8271

Surface and Volume Properties
Accessible surface: 415.556	Positive charged surface: 279.681	Negative charged surface: 130.283	Volume: 217.25
Hydrophobic surface: 347.407	Hydrophilic surface: 68.149

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.