MMsINC Database Search


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

MMsINC code: MMs02845844

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1c2cc(ccc2nc1-c1ccccc1)C(C(O)=O)C

InChI:

InChI=1/C16H13NO3/c1-10(16(18)19)12-7-8-13-14(9-12)20-15(17-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8148 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.93319	SlogP: 3.6829	Reactive groups: 0

Topological Properties
Globularity: 0.0381354	Sterimol/B1: 2.36254	Sterimol/B2: 3.63893	Sterimol/B3: 4.66481
Sterimol/B4: 5.02382	Sterimol/L: 16.477

Surface and Volume Properties
Accessible surface: 500.288	Positive charged surface: 291.433	Negative charged surface: 208.854	Volume: 253.25
Hydrophobic surface: 354.722	Hydrophilic surface: 145.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02845845
PUBCHEM-ZINC02005489