MMsINC Database Search


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MMsINC code: MMs00799752

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)NCCC

InChI:

InChI=1/C13H17NO2/c1-3-9-14-13(15)11-5-7-12(8-6-11)16-10-4-2/h4-8H,2-3,9-10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1362 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.6066	SlogP: 2.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0152552	Sterimol/B1: 2.52091	Sterimol/B2: 2.60037	Sterimol/B3: 2.66
Sterimol/B4: 5.68813	Sterimol/L: 17.2523

Surface and Volume Properties
Accessible surface: 491.659	Positive charged surface: 312.486	Negative charged surface: 179.172	Volume: 231.5
Hydrophobic surface: 359.275	Hydrophilic surface: 132.384

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

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.