MMsINC Database Search


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MMsINC code: MMs01921108

Type: Ionized
Formula: C₁₈H₁₂NO₄-

SMILES:

Oc1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1C(=O)[O-]

InChI:

InChI=1/C18H13NO4/c20-16-9-8-12(10-15(16)18(22)23)19-17(21)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,20H,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3112 kcal/mol

Physical Properties
Molecular Weight: 306.297 g/mol	logS: -5.10065	SlogP: 2.1612	Reactive groups: 0

Topological Properties
Globularity: 0.059721	Sterimol/B1: 2.81764	Sterimol/B2: 3.09992	Sterimol/B3: 4.51965
Sterimol/B4: 6.76606	Sterimol/L: 15.6093

Surface and Volume Properties
Accessible surface: 521.115	Positive charged surface: 239.608	Negative charged surface: 271.702	Volume: 277.625
Hydrophobic surface: 373.711	Hydrophilic surface: 147.404

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

MMs01921107
IBS-ZINC05070483