MMsINC Database Search


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MMsINC code: MMs02209679

Type: Neutral
Formula: C₁₄H₁₀O₄

SMILES:

OC(=O)/C(/O)=C/C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H10O4/c15-12(8-13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,16H,(H,17,18)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7381 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -3.74341	SlogP: 2.549	Reactive groups: 1

Topological Properties
Globularity: 0.000522973	Sterimol/B1: 2.097	Sterimol/B2: 2.22419	Sterimol/B3: 3.3542
Sterimol/B4: 6.51348	Sterimol/L: 14.5508

Surface and Volume Properties
Accessible surface: 445.481	Positive charged surface: 225.762	Negative charged surface: 208.648	Volume: 220.625
Hydrophobic surface: 286.309	Hydrophilic surface: 159.172

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02209681 NANOSIN-ZINC04720840	MMs02209680 NANOSIN-ZINC04720840	MMs02209682 NANOSIN-ZINC04720840
MMs02209684 NANOSIN-ZINC04720840	MMs02209683 NANOSIN-ZINC04720840