MMsINC Database Search


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MMsINC code: MMs02601377

Type: Ionized
Formula: C₂₀H₁₀O₄-2

SMILES:

O=C([O-])C(=Cc1c2c3c4c(cc2)cccc4ccc3cc1)C(=O)[O-]

InChI:

InChI=1/C20H12O4/c21-19(22)16(20(23)24)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-10H,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5067 kcal/mol

Physical Properties
Molecular Weight: 314.296 g/mol	logS: -7.47157	SlogP: 1.4672	Reactive groups: 0

Topological Properties
Globularity: 0.052104	Sterimol/B1: 3.40691	Sterimol/B2: 3.4591	Sterimol/B3: 3.95235
Sterimol/B4: 6.64873	Sterimol/L: 14.5902

Surface and Volume Properties
Accessible surface: 514.722	Positive charged surface: 200.912	Negative charged surface: 280.154	Volume: 283.5
Hydrophobic surface: 353.572	Hydrophilic surface: 161.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02601376
OTAVA-ZINC05553334