MMsINC Database Search


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MMsINC code: MMs03672565

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

Oc1cc(ccc1O)CCNC(=O)C1CC1

InChI:

InChI=1/C12H15NO3/c14-10-4-1-8(7-11(10)15)5-6-13-12(16)9-2-3-9/h1,4,7,9,14-15H,2-3,5-6H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8149 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.17744	SlogP: 1.16647	Reactive groups: 0

Topological Properties
Globularity: 0.0482477	Sterimol/B1: 2.58706	Sterimol/B2: 2.91278	Sterimol/B3: 3.60917
Sterimol/B4: 5.16645	Sterimol/L: 15.5165

Surface and Volume Properties
Accessible surface: 465.693	Positive charged surface: 304.23	Negative charged surface: 161.463	Volume: 217.125
Hydrophobic surface: 280.01	Hydrophilic surface: 185.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.