MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02255037

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O=C1N(C2CC(CC2)CO)C(=O)c2c1cccc2

InChI:

InChI=1/C14H15NO3/c16-8-9-5-6-10(7-9)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9-10,16H,5-8H2/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8414 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.56267	SlogP: 1.4436	Reactive groups: 0

Topological Properties
Globularity: 0.0847036	Sterimol/B1: 3.13995	Sterimol/B2: 3.80849	Sterimol/B3: 3.98841
Sterimol/B4: 4.58388	Sterimol/L: 14.5577

Surface and Volume Properties
Accessible surface: 455.413	Positive charged surface: 294.867	Negative charged surface: 160.546	Volume: 231.375
Hydrophobic surface: 342.476	Hydrophilic surface: 112.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.