MMsINC Database Search


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MMsINC code: MMs02313757

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)C(N)Cc1ccccc1)CCCC

InChI:

InChI=1/C13H19NO2/c1-2-3-9-16-13(15)12(14)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10,14H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2521 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.56364	SlogP: 1.89967	Reactive groups: 0

Topological Properties
Globularity: 0.0303997	Sterimol/B1: 2.88399	Sterimol/B2: 3.06355	Sterimol/B3: 3.41705
Sterimol/B4: 5.27172	Sterimol/L: 16.6147

Surface and Volume Properties
Accessible surface: 488.471	Positive charged surface: 327.872	Negative charged surface: 160.599	Volume: 234.375
Hydrophobic surface: 388.125	Hydrophilic surface: 100.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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.