MMsINC Database Search


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MMsINC code: MMs00775944

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C21H15NO5/c23-19(22-18-12-6-5-11-17(18)21(26)27)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(24)25/h1-12H,(H,22,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.253 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -5.72005	SlogP: 4.0023	Reactive groups: 0

Topological Properties
Globularity: 0.149492	Sterimol/B1: 2.91692	Sterimol/B2: 3.11358	Sterimol/B3: 5.30704
Sterimol/B4: 8.95959	Sterimol/L: 12.9809

Surface and Volume Properties
Accessible surface: 575.666	Positive charged surface: 329.942	Negative charged surface: 244.063	Volume: 325.5
Hydrophobic surface: 418.307	Hydrophilic surface: 157.359

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00775945
CHEMBRIDGE-ZINC04675301