MMsINC Database Search


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MMsINC code: MMs01921107

Type: Neutral
Formula: C₁₈H₁₃NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.14 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -4.8402	SlogP: 3.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0281511	Sterimol/B1: 2.43147	Sterimol/B2: 2.88758	Sterimol/B3: 3.47682
Sterimol/B4: 6.95077	Sterimol/L: 15.4909

Surface and Volume Properties
Accessible surface: 527.798	Positive charged surface: 282.354	Negative charged surface: 235.062	Volume: 278.25
Hydrophobic surface: 365.774	Hydrophilic surface: 162.024

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01921108
IBS-ZINC05070483