MMsINC Database Search


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MMsINC code: MMs02895922

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1C=C(OCc2ccccc2)C(=O)C=C1C=C(C(=O)C)C(=O)C

InChI:

InChI=1/C18H16O5/c1-12(19)16(13(2)20)8-15-9-17(21)18(11-22-15)23-10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6634 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.30288	SlogP: 2.8986	Reactive groups: 1

Topological Properties
Globularity: 0.0428416	Sterimol/B1: 3.34795	Sterimol/B2: 3.60528	Sterimol/B3: 3.89416
Sterimol/B4: 5.87501	Sterimol/L: 18.4918

Surface and Volume Properties
Accessible surface: 570.291	Positive charged surface: 295.297	Negative charged surface: 274.994	Volume: 295.5
Hydrophobic surface: 445.123	Hydrophilic surface: 125.168

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