MMsINC Database Search


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MMsINC code: MMs00664951

Type: Neutral
Formula: C₂₂H₁₄O₅

SMILES:

O1c2c(C=C(C(OCC(=O)c3c4c(ccc3)cccc4)=O)C1=O)cccc2

InChI:

InChI=1/C22H14O5/c23-19(17-10-5-8-14-6-1-3-9-16(14)17)13-26-21(24)18-12-15-7-2-4-11-20(15)27-22(18)25/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.954 kcal/mol

Physical Properties
Molecular Weight: 358.349 g/mol	logS: -7.16589	SlogP: 3.5683	Reactive groups: 0

Topological Properties
Globularity: 0.00223736	Sterimol/B1: 2.41735	Sterimol/B2: 2.43354	Sterimol/B3: 3.06235
Sterimol/B4: 7.0225	Sterimol/L: 19.4758

Surface and Volume Properties
Accessible surface: 601.057	Positive charged surface: 307.307	Negative charged surface: 282.679	Volume: 327.5
Hydrophobic surface: 484.123	Hydrophilic surface: 116.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.