MMsINC Database Search


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MMsINC code: MMs02324076

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(NCCCC)Cc1ccccc1

InChI:

InChI=1/C13H19NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9911 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.22689	SlogP: 2.07197	Reactive groups: 0

Topological Properties
Globularity: 0.11837	Sterimol/B1: 3.41316	Sterimol/B2: 3.54534	Sterimol/B3: 3.86642
Sterimol/B4: 7.60946	Sterimol/L: 12.7397

Surface and Volume Properties
Accessible surface: 474.173	Positive charged surface: 318.814	Negative charged surface: 155.358	Volume: 235.25
Hydrophobic surface: 357.014	Hydrophilic surface: 117.159

Pharmacophoric Properties
Hydrogen bond donors: 3	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.