MMsINC Database Search


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MMsINC code: MMs02999085

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1CC1Cc1cc(OC)c(OC)c2OC(=O)C3=C(c12)CCCC3

InChI:

InChI=1/C18H20O5/c1-20-14-8-10(7-11-9-22-11)15-12-5-3-4-6-13(12)18(19)23-17(15)16(14)21-2/h8,11H,3-7,9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.661 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.47402	SlogP: 2.89167	Reactive groups: 1

Topological Properties
Globularity: 0.0536614	Sterimol/B1: 2.50123	Sterimol/B2: 3.38051	Sterimol/B3: 6.07923
Sterimol/B4: 6.64299	Sterimol/L: 14.1729

Surface and Volume Properties
Accessible surface: 540.681	Positive charged surface: 385.074	Negative charged surface: 155.608	Volume: 295.875
Hydrophobic surface: 446.625	Hydrophilic surface: 94.056

Pharmacophoric Properties
Hydrogen bond donors: 0	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.