MMsINC Database Search


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

MMsINC code: MMs03006375

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(=O)NCC=C)c(nc12)C

InChI:

InChI=1/C17H14N2O3/c1-3-8-18-16(21)12-9-13-15(20)11-6-4-5-7-14(11)22-17(13)19-10(12)2/h3-7,9H,1,8H2,2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9457 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.01551	SlogP: 2.64252	Reactive groups: 0

Topological Properties
Globularity: 0.0140412	Sterimol/B1: 2.2875	Sterimol/B2: 2.66269	Sterimol/B3: 2.71049
Sterimol/B4: 8.29269	Sterimol/L: 16.6258

Surface and Volume Properties
Accessible surface: 530.46	Positive charged surface: 309.947	Negative charged surface: 220.513	Volume: 275.125
Hydrophobic surface: 377.448	Hydrophilic surface: 153.012

Pharmacophoric Properties
Hydrogen bond donors: 1	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.