MMsINC Database Search


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MMsINC code: MMs02235570

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

OC(=O)C(Cc1c2c(ccc1)cccc2)(C(O)=O)C

InChI:

InChI=1/C15H14O4/c1-15(13(16)17,14(18)19)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.616 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -3.24772	SlogP: 2.55777	Reactive groups: 0

Topological Properties
Globularity: 0.117657	Sterimol/B1: 2.65487	Sterimol/B2: 3.58925	Sterimol/B3: 4.32224
Sterimol/B4: 6.42181	Sterimol/L: 12.295

Surface and Volume Properties
Accessible surface: 441.51	Positive charged surface: 237.01	Negative charged surface: 198.197	Volume: 238.75
Hydrophobic surface: 276.812	Hydrophilic surface: 164.698

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

MMs02235571
NCID-ZINC01577308