MMsINC Database Search


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MMsINC code: MMs02401523

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(N)C(CC)C

InChI:

InChI=1/C13H19NO2/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9,14H2,1-2H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2372 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.70394	SlogP: 2.3696	Reactive groups: 0

Topological Properties
Globularity: 0.0974956	Sterimol/B1: 2.24588	Sterimol/B2: 2.94385	Sterimol/B3: 3.98358
Sterimol/B4: 6.25861	Sterimol/L: 14.0836

Surface and Volume Properties
Accessible surface: 478.393	Positive charged surface: 310.146	Negative charged surface: 168.247	Volume: 237.125
Hydrophobic surface: 359.273	Hydrophilic surface: 119.12

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

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.