MMsINC Database Search


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MMsINC code: MMs02868996

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

Oc1cc(NC(=O)C(CCCC)CC)ccc1C

InChI:

InChI=1/C15H23NO2/c1-4-6-7-12(5-2)15(18)16-13-9-8-11(3)14(17)10-13/h8-10,12,17H,4-7H2,1-3H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4098 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.85727	SlogP: 3.85552	Reactive groups: 0

Topological Properties
Globularity: 0.081402	Sterimol/B1: 2.07333	Sterimol/B2: 3.0308	Sterimol/B3: 4.25276
Sterimol/B4: 8.89623	Sterimol/L: 14.4831

Surface and Volume Properties
Accessible surface: 533.077	Positive charged surface: 373.191	Negative charged surface: 159.886	Volume: 268.375
Hydrophobic surface: 417.974	Hydrophilic surface: 115.103

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

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.