MMsINC Database Search


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MMsINC code: MMs00000663

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)c1[nH]c2c(c1)c(cc(c2)C)C)CC

InChI:

InChI=1/C13H15NO2/c1-4-16-13(15)12-7-10-9(3)5-8(2)6-11(10)14-12/h5-7,14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8791 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.48448	SlogP: 2.96144	Reactive groups: 0

Topological Properties
Globularity: 0.0152935	Sterimol/B1: 2.37505	Sterimol/B2: 2.51395	Sterimol/B3: 3.51766
Sterimol/B4: 5.69021	Sterimol/L: 14.8698

Surface and Volume Properties
Accessible surface: 461.667	Positive charged surface: 291.196	Negative charged surface: 165.399	Volume: 219.875
Hydrophobic surface: 368.771	Hydrophilic surface: 92.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.