MMsINC Database Search


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MMsINC code: MMs01183069

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

o1c2c(nc1-c1ccccc1OCC(O)=O)c(ccc2)C

InChI:

InChI=1/C16H13NO4/c1-10-5-4-8-13-15(10)17-16(21-13)11-6-2-3-7-12(11)20-9-14(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)=68.5048 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.90724	SlogP: 3.26662	Reactive groups: 0

Topological Properties
Globularity: 0.00815296	Sterimol/B1: 2.38155	Sterimol/B2: 2.5132	Sterimol/B3: 4.53517
Sterimol/B4: 7.36125	Sterimol/L: 13.2224

Surface and Volume Properties
Accessible surface: 510.153	Positive charged surface: 307.583	Negative charged surface: 202.57	Volume: 260.75
Hydrophobic surface: 385.543	Hydrophilic surface: 124.61

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

MMs01183070
COMGENEX-ZINC06688202