MMsINC Database Search


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MMsINC code: MMs02333675

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(C(=O)Cc1c2c([nH]c1C)c(ccc2C)C)CC

InChI:

InChI=1/C15H19NO2/c1-5-18-13(17)8-12-11(4)16-15-10(3)7-6-9(2)14(12)15/h6-7,16H,5,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6852 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.39297	SlogP: 3.19873	Reactive groups: 1

Topological Properties
Globularity: 0.0823558	Sterimol/B1: 2.9041	Sterimol/B2: 4.03094	Sterimol/B3: 4.53795
Sterimol/B4: 5.90311	Sterimol/L: 14.9178

Surface and Volume Properties
Accessible surface: 494.047	Positive charged surface: 323.835	Negative charged surface: 167.092	Volume: 255
Hydrophobic surface: 424.091	Hydrophilic surface: 69.956

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.