MMsINC Database Search


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

MMsINC code: MMs00001133

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(Cc1ccccc1)c1cc2[nH]c(cc2cc1)C(O)=O

InChI:

InChI=1/C16H13NO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5546 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.61538	SlogP: 3.7115	Reactive groups: 0

Topological Properties
Globularity: 0.0425236	Sterimol/B1: 2.8294	Sterimol/B2: 3.61715	Sterimol/B3: 3.61875
Sterimol/B4: 5.2982	Sterimol/L: 17.2747

Surface and Volume Properties
Accessible surface: 512.845	Positive charged surface: 273.217	Negative charged surface: 234.214	Volume: 254
Hydrophobic surface: 372.867	Hydrophilic surface: 139.978

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00001134
ACDBLOCKS-ZINC02582706