MMsINC Database Search


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MMsINC code: MMs02253241

Type: Ionized
Formula: C₁₈H₁₀O₄-2

SMILES:

O=C([O-])C(=Cc1c2c3c(ccc2ccc1)cccc3)C(=O)[O-]

InChI:

InChI=1/C18H12O4/c19-17(20)15(18(21)22)10-13-6-3-5-12-9-8-11-4-1-2-7-14(11)16(12)13/h1-10H,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7421 kcal/mol

Physical Properties
Molecular Weight: 290.274 g/mol	logS: -6.14219	SlogP: 0.8762	Reactive groups: 0

Topological Properties
Globularity: 0.0799528	Sterimol/B1: 2.75669	Sterimol/B2: 3.27192	Sterimol/B3: 4.18372
Sterimol/B4: 8.26481	Sterimol/L: 12.514

Surface and Volume Properties
Accessible surface: 478.483	Positive charged surface: 193.15	Negative charged surface: 265.033	Volume: 264.625
Hydrophobic surface: 326.615	Hydrophilic surface: 151.868

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

search links for this molecule:

Parent related molecule:

MMs02253240
NCID-ZINC01600036