MMsINC Database Search


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

MMsINC code: MMs00090618

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7604 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.76842	SlogP: 2.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0516369	Sterimol/B1: 2.37903	Sterimol/B2: 3.99628	Sterimol/B3: 4.18861
Sterimol/B4: 4.86933	Sterimol/L: 15.5593

Surface and Volume Properties
Accessible surface: 469.908	Positive charged surface: 300.744	Negative charged surface: 169.164	Volume: 242.5
Hydrophobic surface: 303.986	Hydrophilic surface: 165.922

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

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

MMs00090619
ASINEX-ZINC00198026