MMsINC Database Search


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

MMsINC code: MMs03547971

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

Oc1ccc(cc1)CC(n1cccc1)C(O)=O

InChI:

InChI=1/C13H13NO3/c15-11-5-3-10(4-6-11)9-12(13(16)17)14-7-1-2-8-14/h1-8,12,15H,9H2,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7146 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -1.18537	SlogP: 2.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0774891	Sterimol/B1: 2.32575	Sterimol/B2: 3.66184	Sterimol/B3: 3.81224
Sterimol/B4: 4.08327	Sterimol/L: 14.0726

Surface and Volume Properties
Accessible surface: 439.632	Positive charged surface: 255.905	Negative charged surface: 183.728	Volume: 222.875
Hydrophobic surface: 295.079	Hydrophilic surface: 144.553

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03547972
PUBCHEM-ZINC06118976