MMsINC Database Search


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MMsINC code: MMs02352368

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

OC(=O)C(=CCc1c2c(ccc1)cccc2)C(O)=O

InChI:

InChI=1/C15H12O4/c16-14(17)13(15(18)19)9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3605 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -4.11833	SlogP: 2.47787	Reactive groups: 0

Topological Properties
Globularity: 0.132952	Sterimol/B1: 3.16109	Sterimol/B2: 3.74892	Sterimol/B3: 3.83644
Sterimol/B4: 6.58363	Sterimol/L: 13.0198

Surface and Volume Properties
Accessible surface: 464.05	Positive charged surface: 238.698	Negative charged surface: 215.615	Volume: 236.875
Hydrophobic surface: 278.6	Hydrophilic surface: 185.45

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

MMs02352369
NCID-ZINC01729248