MMsINC Database Search


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

MMsINC code: MMs02125388

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1cc(ccc1O)CCNC(=O)C

InChI:

InChI=1/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7252 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.87594	SlogP: 0.77637	Reactive groups: 0

Topological Properties
Globularity: 0.0530204	Sterimol/B1: 3.25104	Sterimol/B2: 3.41988	Sterimol/B3: 3.7367
Sterimol/B4: 4.02965	Sterimol/L: 14.2244

Surface and Volume Properties
Accessible surface: 417.964	Positive charged surface: 270.17	Negative charged surface: 147.794	Volume: 187.5
Hydrophobic surface: 265.19	Hydrophilic surface: 152.774

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

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.