MMsINC Database Search


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MMsINC code: MMs00492292

Type: Ionized
Formula: C₁₈H₁₂NO₆-

SMILES:

O1c2c(C=C(C(=O)Nc3ccccc3C(=O)[O-])C1=O)cc(OC)cc2

InChI:

InChI=1/C18H13NO6/c1-24-11-6-7-15-10(8-11)9-13(18(23)25-15)16(20)19-14-5-3-2-4-12(14)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4501 kcal/mol

Physical Properties
Molecular Weight: 338.295 g/mol	logS: -5.05725	SlogP: 0.9998	Reactive groups: 0

Topological Properties
Globularity: 0.0329031	Sterimol/B1: 2.53365	Sterimol/B2: 3.33515	Sterimol/B3: 4.51774
Sterimol/B4: 5.50694	Sterimol/L: 18.1895

Surface and Volume Properties
Accessible surface: 553.295	Positive charged surface: 299.877	Negative charged surface: 253.419	Volume: 294.75
Hydrophobic surface: 387.682	Hydrophilic surface: 165.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00492291
CHEMBLOCK-ZINC00061872