MMsINC Database Search


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MMsINC code: MMs03143980

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1C=O)Cc1ccccc1C

InChI:

InChI=1/C18H15NO3/c1-12-6-2-3-7-13(12)10-19-16-9-5-4-8-14(16)15(11-20)17(19)18(21)22/h2-9,11H,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1139 kcal/mol

Physical Properties
Molecular Weight: 292.314 g/mol	logS: -4.19949	SlogP: 2.44042	Reactive groups: 1

Topological Properties
Globularity: 0.211897	Sterimol/B1: 2.33335	Sterimol/B2: 4.65004	Sterimol/B3: 6.12691
Sterimol/B4: 6.32268	Sterimol/L: 12.6192

Surface and Volume Properties
Accessible surface: 503.095	Positive charged surface: 242.048	Negative charged surface: 256.339	Volume: 281.75
Hydrophobic surface: 372.399	Hydrophilic surface: 130.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03143979
PUBCHEM-ZINC04636228