MMsINC Database Search


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MMsINC code: MMs03136644

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

OCCNC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C14H15NO2/c16-9-8-15-14(17)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,16H,8-10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6753 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.26782	SlogP: 1.49077	Reactive groups: 0

Topological Properties
Globularity: 0.0633802	Sterimol/B1: 2.69631	Sterimol/B2: 2.87661	Sterimol/B3: 3.47169
Sterimol/B4: 7.22003	Sterimol/L: 13.6533

Surface and Volume Properties
Accessible surface: 471.474	Positive charged surface: 304.577	Negative charged surface: 158.055	Volume: 232.125
Hydrophobic surface: 381.981	Hydrophilic surface: 89.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.