MMsINC Database Search


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

MMsINC code: MMs02554100

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

OC(=O)\C=C/C(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H17NO3/c20-17(11-12-18(21)22)19(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,22)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0054 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.69458	SlogP: 3.389	Reactive groups: 0

Topological Properties
Globularity: 0.0857217	Sterimol/B1: 2.76072	Sterimol/B2: 3.1386	Sterimol/B3: 4.02108
Sterimol/B4: 8.89166	Sterimol/L: 14.3869

Surface and Volume Properties
Accessible surface: 527.599	Positive charged surface: 297.158	Negative charged surface: 230.441	Volume: 292.375
Hydrophobic surface: 412.809	Hydrophilic surface: 114.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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.