MMsINC Database Search


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

MMsINC code: MMs02301689

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

OC(=O)C1NC(CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H17NO2/c19-17(20)16-11-10-15(18-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,18H,10-11H2,(H,19,20)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0924 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.09998	SlogP: 3.3268	Reactive groups: 0

Topological Properties
Globularity: 0.0373658	Sterimol/B1: 3.33664	Sterimol/B2: 3.51187	Sterimol/B3: 3.70003
Sterimol/B4: 4.93319	Sterimol/L: 16.8053

Surface and Volume Properties
Accessible surface: 510.367	Positive charged surface: 280.273	Negative charged surface: 219.023	Volume: 267.5
Hydrophobic surface: 394.771	Hydrophilic surface: 115.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.