MMsINC Database Search


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MMsINC code: MMs03297650

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

o1cccc1\C=C\C(=O)NCCCOC

InChI:

InChI=1/C11H15NO3/c1-14-8-3-7-12-11(13)6-5-10-4-2-9-15-10/h2,4-6,9H,3,7-8H2,1H3,(H,12,13)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.16065 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.13281	SlogP: 1.4455	Reactive groups: 0

Topological Properties
Globularity: 0.0103883	Sterimol/B1: 2.37571	Sterimol/B2: 2.37583	Sterimol/B3: 3.51703
Sterimol/B4: 3.93933	Sterimol/L: 17.8752

Surface and Volume Properties
Accessible surface: 469.504	Positive charged surface: 316.407	Negative charged surface: 153.098	Volume: 212
Hydrophobic surface: 401.659	Hydrophilic surface: 67.845

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.