MMsINC Database Search


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

MMsINC code: MMs00445555

Type: Neutral
Formula: C₉H₁₃NO₃

SMILES:

Oc1cc(ccc1O)C(O)CNC

InChI:

InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6641 kcal/mol

Physical Properties
Molecular Weight: 183.207 g/mol	logS: -0.19894	SlogP: 0.4461	Reactive groups: 0

Topological Properties
Globularity: 0.105399	Sterimol/B1: 2.09829	Sterimol/B2: 3.57978	Sterimol/B3: 4.12423
Sterimol/B4: 4.42089	Sterimol/L: 12.8717

Surface and Volume Properties
Accessible surface: 387.872	Positive charged surface: 280.289	Negative charged surface: 107.583	Volume: 177.75
Hydrophobic surface: 227.017	Hydrophilic surface: 160.855

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