MMsINC Database Search


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MMsINC code: MMs02454482

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O(C)c1c2c(C(=O)c3c(cccc3)C2=O)c(OC)c2c1CC(O)CC2

InChI:

InChI=1/C20H18O5/c1-24-19-13-8-7-10(21)9-14(13)20(25-2)16-15(19)17(22)11-5-3-4-6-12(11)18(16)23/h3-6,10,21H,7-9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.071 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -4.20389	SlogP: 2.32874	Reactive groups: 0

Topological Properties
Globularity: 0.0367352	Sterimol/B1: 2.49811	Sterimol/B2: 2.73307	Sterimol/B3: 3.21647
Sterimol/B4: 9.68831	Sterimol/L: 15.6085

Surface and Volume Properties
Accessible surface: 542.411	Positive charged surface: 381.017	Negative charged surface: 161.394	Volume: 312.5
Hydrophobic surface: 432.301	Hydrophilic surface: 110.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.