MMsINC Database Search


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MMsINC code: MMs01196011

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

o1c2c(nc1-c1ccccc1OCC(O)=O)cc(cc2)C

InChI:

InChI=1/C16H13NO4/c1-10-6-7-14-12(8-10)17-16(21-14)11-4-2-3-5-13(11)20-9-15(18)19/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9042 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -5.22069	SlogP: 3.26662	Reactive groups: 0

Topological Properties
Globularity: 0.00702237	Sterimol/B1: 2.37714	Sterimol/B2: 2.5127	Sterimol/B3: 5.65135
Sterimol/B4: 6.4552	Sterimol/L: 14.3398

Surface and Volume Properties
Accessible surface: 514.582	Positive charged surface: 306.24	Negative charged surface: 208.342	Volume: 258.25
Hydrophobic surface: 384.735	Hydrophilic surface: 129.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01196012
COMGENEX-ZINC06727779