MMsINC Database Search


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

MMsINC code: MMs02125263

Type: Neutral
Formula: C₁₃H₂₁NO₃

SMILES:

Oc1cc(ccc1O)C(O)C(NC(C)C)CC

InChI:

InChI=1/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5575 kcal/mol

Physical Properties
Molecular Weight: 239.315 g/mol	logS: -1.38234	SlogP: 2.0033	Reactive groups: 0

Topological Properties
Globularity: 0.2216	Sterimol/B1: 2.15332	Sterimol/B2: 3.14132	Sterimol/B3: 4.44389
Sterimol/B4: 7.65034	Sterimol/L: 11.8066

Surface and Volume Properties
Accessible surface: 472.659	Positive charged surface: 312.682	Negative charged surface: 159.976	Volume: 246
Hydrophobic surface: 276.02	Hydrophilic surface: 196.639

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02125264
LOPAC-ZINC00000401