MMsINC Database Search


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MMsINC code: MMs02278330

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

OC(=O)C(=Cc1c2c(cc3c1cccc3)cccc2)C(O)=O

InChI:

InChI=1/C18H12O4/c19-17(20)16(18(21)22)10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/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)=86.5377 kcal/mol

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

Topological Properties
Globularity: 0.117381	Sterimol/B1: 3.43332	Sterimol/B2: 3.49133	Sterimol/B3: 3.93439
Sterimol/B4: 8.06511	Sterimol/L: 12.7538

Surface and Volume Properties
Accessible surface: 487.773	Positive charged surface: 260.491	Negative charged surface: 214.023	Volume: 266.75
Hydrophobic surface: 329.764	Hydrophilic surface: 158.009

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

MMs02278331
NCID-ZINC01634266