MMsINC Database Search


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MMsINC code: MMs02350431

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(N(Cc1ccccc1)C)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4848 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.29637	SlogP: 2.6381	Reactive groups: 0

Topological Properties
Globularity: 0.138611	Sterimol/B1: 2.55008	Sterimol/B2: 2.82306	Sterimol/B3: 3.99559
Sterimol/B4: 7.33907	Sterimol/L: 13.1104

Surface and Volume Properties
Accessible surface: 449.677	Positive charged surface: 307.691	Negative charged surface: 141.986	Volume: 232.875
Hydrophobic surface: 346.745	Hydrophilic surface: 102.932

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