MMsINC Database Search


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MMsINC code: MMs02211102

Type: Ionized
Formula: C₁₄H₇O₄-

SMILES:

O1c2c(-c3c(cccc3C(=O)[O-])C1=O)cccc2

InChI:

InChI=1/C14H8O4/c15-13(16)9-5-3-6-10-12(9)8-4-1-2-7-11(8)18-14(10)17/h1-7H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9238 kcal/mol

Physical Properties
Molecular Weight: 239.206 g/mol	logS: -4.92141	SlogP: 1.2497	Reactive groups: 0

Topological Properties
Globularity: 0.020808	Sterimol/B1: 2.15633	Sterimol/B2: 3.53193	Sterimol/B3: 4.07824
Sterimol/B4: 6.45162	Sterimol/L: 12.3112

Surface and Volume Properties
Accessible surface: 408.224	Positive charged surface: 171.928	Negative charged surface: 226.521	Volume: 209.5
Hydrophobic surface: 272.059	Hydrophilic surface: 136.165

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:

MMs02211101
NANOSIN-ZINC04746968