MMsINC Database Search


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

MMsINC code: MMs02805561

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O=C1NC(CC1Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C14H17NO3/c1-2-18-14(17)12-9-11(13(16)15-12)8-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,15,16)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4988 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.43495	SlogP: 1.29687	Reactive groups: 0

Topological Properties
Globularity: 0.0427231	Sterimol/B1: 2.99066	Sterimol/B2: 3.17438	Sterimol/B3: 3.5533
Sterimol/B4: 4.3605	Sterimol/L: 16.7668

Surface and Volume Properties
Accessible surface: 490.434	Positive charged surface: 331.114	Negative charged surface: 159.32	Volume: 243.375
Hydrophobic surface: 378.017	Hydrophilic surface: 112.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.