MMsINC Database Search


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

MMsINC code: MMs00657011

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O1CCCC1C(=O)Nc1cc(ccc1O)C

InChI:

InChI=1/C12H15NO3/c1-8-4-5-10(14)9(7-8)13-12(15)11-3-2-6-16-11/h4-5,7,11,14H,2-3,6H2,1H3,(H,13,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0342 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.39396	SlogP: 1.81812	Reactive groups: 0

Topological Properties
Globularity: 0.0518858	Sterimol/B1: 2.27088	Sterimol/B2: 3.21405	Sterimol/B3: 3.45977
Sterimol/B4: 6.67717	Sterimol/L: 12.9761

Surface and Volume Properties
Accessible surface: 440.377	Positive charged surface: 304.078	Negative charged surface: 136.299	Volume: 214.25
Hydrophobic surface: 346.53	Hydrophilic surface: 93.847

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: no related molecules available.