MMsINC Database Search


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MMsINC code: MMs02253240

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.175 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -5.62129	SlogP: 3.5456	Reactive groups: 0

Topological Properties
Globularity: 0.0870148	Sterimol/B1: 2.46284	Sterimol/B2: 3.26535	Sterimol/B3: 3.5401
Sterimol/B4: 8.86476	Sterimol/L: 12.5917

Surface and Volume Properties
Accessible surface: 482.719	Positive charged surface: 257.887	Negative charged surface: 206.176	Volume: 266.5
Hydrophobic surface: 322.021	Hydrophilic surface: 160.698

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

MMs02253241
NCID-ZINC01600036