MMsINC Database Search


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MMsINC code: MMs02549459

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

OC(=O)C1(Nc2cc(C)c(cc2)C)CCCCC1

InChI:

InChI=1/C15H21NO2/c1-11-6-7-13(10-12(11)2)16-15(14(17)18)8-4-3-5-9-15/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0026 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.59616	SlogP: 3.50284	Reactive groups: 0

Topological Properties
Globularity: 0.127017	Sterimol/B1: 2.84152	Sterimol/B2: 3.61957	Sterimol/B3: 3.83939
Sterimol/B4: 5.16832	Sterimol/L: 12.7746

Surface and Volume Properties
Accessible surface: 466.019	Positive charged surface: 322.312	Negative charged surface: 143.707	Volume: 252.375
Hydrophobic surface: 386.763	Hydrophilic surface: 79.256

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02549460
OAKWOOD-ZINC04244764