MMsINC Database Search


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MMsINC code: MMs02874162

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

OC(=O)C(=O)Cc1cc(ccc1)-c1cc(N=C=O)ccc1

InChI:

InChI=1/C16H11NO4/c18-10-17-14-6-2-5-13(9-14)12-4-1-3-11(7-12)8-15(19)16(20)21/h1-7,9H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2166 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.10379	SlogP: 2.51707	Reactive groups: 1

Topological Properties
Globularity: 0.0354357	Sterimol/B1: 2.54602	Sterimol/B2: 3.00195	Sterimol/B3: 3.28846
Sterimol/B4: 7.37399	Sterimol/L: 16.9201

Surface and Volume Properties
Accessible surface: 506.133	Positive charged surface: 247.499	Negative charged surface: 247.563	Volume: 256.125
Hydrophobic surface: 280.436	Hydrophilic surface: 225.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02874163
PUBCHEM-ZINC02127586