MMsINC Database Search


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MMsINC code: MMs02224067

Type: Neutral
Formula: C₁₈H₁₅NO₇

SMILES:

OC(=O)c1ccccc1C(=O)NC(Cc1ccccc1)(C(O)=O)C(O)=O

InChI:

InChI=1/C18H15NO7/c20-14(12-8-4-5-9-13(12)15(21)22)19-18(16(23)24,17(25)26)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.106 kcal/mol

Physical Properties
Molecular Weight: 357.318 g/mol	logS: -3.32146	SlogP: 1.26527	Reactive groups: 0

Topological Properties
Globularity: 0.0666538	Sterimol/B1: 3.49015	Sterimol/B2: 3.85641	Sterimol/B3: 4.74463
Sterimol/B4: 4.83051	Sterimol/L: 16.4048

Surface and Volume Properties
Accessible surface: 551.46	Positive charged surface: 311.773	Negative charged surface: 239.687	Volume: 307.25
Hydrophobic surface: 343.699	Hydrophilic surface: 207.761

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs02224068
NCID-ZINC01561985