MMsINC Database Search


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MMsINC code: MMs03143982

Type: Ionized
Formula: C₁₈H₁₄NO₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1C=O)Cc1cc(ccc1)C

InChI:

InChI=1/C18H15NO3/c1-12-5-4-6-13(9-12)10-19-16-8-3-2-7-14(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)=56.8935 kcal/mol

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

Topological Properties
Globularity: 0.123645	Sterimol/B1: 3.5585	Sterimol/B2: 4.06806	Sterimol/B3: 4.62923
Sterimol/B4: 6.31851	Sterimol/L: 13.4774

Surface and Volume Properties
Accessible surface: 505.986	Positive charged surface: 250.826	Negative charged surface: 249.596	Volume: 282.375
Hydrophobic surface: 373.565	Hydrophilic surface: 132.421

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:

MMs03143981
PUBCHEM-ZINC04636229