MMsINC Database Search


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MMsINC code: MMs01018652

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

OC(=O)c1c(n2c(-c3c(C2)cccc3)c1C(O)=O)-c1ccccc1

InChI:

InChI=1/C19H13NO4/c21-18(22)14-15(19(23)24)17-13-9-5-4-8-12(13)10-20(17)16(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3114 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -4.57367	SlogP: 3.8466	Reactive groups: 0

Topological Properties
Globularity: 0.0541311	Sterimol/B1: 2.98058	Sterimol/B2: 3.01711	Sterimol/B3: 3.24818
Sterimol/B4: 7.52949	Sterimol/L: 14.6172

Surface and Volume Properties
Accessible surface: 537.427	Positive charged surface: 270.025	Negative charged surface: 267.402	Volume: 290.625
Hydrophobic surface: 355.87	Hydrophilic surface: 181.557

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01018653
CHEMDIV-ZINC06769764