MMsINC Database Search


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MMsINC code: MMs02379847

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)NC)c1ccccc1C1CCC=C1

InChI:

InChI=1/C13H15NO2/c1-14-13(15)16-12-9-5-4-8-11(12)10-6-2-3-7-10/h2,4-6,8-10H,3,7H2,1H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8762 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.8471	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.147868	Sterimol/B1: 3.13101	Sterimol/B2: 3.58093	Sterimol/B3: 4.00799
Sterimol/B4: 7.26786	Sterimol/L: 11.6204

Surface and Volume Properties
Accessible surface: 443.57	Positive charged surface: 310.919	Negative charged surface: 132.651	Volume: 222.75
Hydrophobic surface: 361.722	Hydrophilic surface: 81.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.