MMsINC Database Search


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MMsINC code: MMs02206772

Type: Ionized
Formula: C₁₈H₁₂NO₆-

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H13NO6/c20-15(25-12-7-5-11(6-8-12)18(23)24)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5949 kcal/mol

Physical Properties
Molecular Weight: 338.295 g/mol	logS: -4.187	SlogP: 0.6418	Reactive groups: 0

Topological Properties
Globularity: 0.0184031	Sterimol/B1: 2.15835	Sterimol/B2: 3.34457	Sterimol/B3: 3.71784
Sterimol/B4: 4.75678	Sterimol/L: 19.321

Surface and Volume Properties
Accessible surface: 580.906	Positive charged surface: 281.763	Negative charged surface: 299.144	Volume: 297.25
Hydrophobic surface: 376.007	Hydrophilic surface: 204.899

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02206771
NANOSIN-ZINC04422758