MMsINC Database Search


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MMsINC code: MMs02241400

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cccc2CC(O)=O)C(=O)C=C1c1cc(OC)ccc1

InChI:

InChI=1/C18H14O5/c1-22-13-6-2-4-11(8-13)16-10-15(19)14-7-3-5-12(9-17(20)21)18(14)23-16/h2-8,10H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5409 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.62974	SlogP: 2.93847	Reactive groups: 1

Topological Properties
Globularity: 0.0319539	Sterimol/B1: 2.3265	Sterimol/B2: 3.81589	Sterimol/B3: 4.14939
Sterimol/B4: 7.20193	Sterimol/L: 14.7981

Surface and Volume Properties
Accessible surface: 531.669	Positive charged surface: 313.521	Negative charged surface: 218.148	Volume: 283.25
Hydrophobic surface: 392.375	Hydrophilic surface: 139.294

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02241401
NCID-ZINC01584866