MMsINC Database Search


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MMsINC code: MMs02742025

Type: Neutral
Formula: C₁₅H₁₈O₅

SMILES:

O1C(O)c2c(cc(OCC=C(C)C)c(C)c2OC)C1=O

InChI:

InChI=1/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8111 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -2.98546	SlogP: 2.60542	Reactive groups: 0

Topological Properties
Globularity: 0.0526448	Sterimol/B1: 1.99543	Sterimol/B2: 2.42951	Sterimol/B3: 3.9048
Sterimol/B4: 8.34479	Sterimol/L: 14.9685

Surface and Volume Properties
Accessible surface: 517.216	Positive charged surface: 352.977	Negative charged surface: 164.24	Volume: 264.5
Hydrophobic surface: 373.176	Hydrophilic surface: 144.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.