MMsINC Database Search


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

MMsINC code: MMs02233580

Type: Neutral
Formula: C₁₄H₉NO₃

SMILES:

O1c2cc(NC=O)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C14H9NO3/c16-8-15-9-5-6-11-10-3-1-2-4-12(10)14(17)18-13(11)7-9/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0774 kcal/mol

Physical Properties
Molecular Weight: 239.23 g/mol	logS: -4.78993	SlogP: 2.4545	Reactive groups: 0

Topological Properties
Globularity: 0.00845733	Sterimol/B1: 2.4182	Sterimol/B2: 2.44467	Sterimol/B3: 2.73708
Sterimol/B4: 6.23162	Sterimol/L: 14.2281

Surface and Volume Properties
Accessible surface: 425.761	Positive charged surface: 230.054	Negative charged surface: 184.736	Volume: 215.625
Hydrophobic surface: 282.442	Hydrophilic surface: 143.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.