MMsINC Database Search


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MMsINC code: MMs03135530

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(C(C)(C)C)C1C2C(CC(=O)C1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C18H20O5/c1-18(2,3)23-13-8-9(19)7-11-15(13)17(22)14-10(16(11)21)5-4-6-12(14)20/h4-6,11,13,15,20H,7-8H2,1-3H3/t11-,13+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9761 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -2.66285	SlogP: 2.5502	Reactive groups: 0

Topological Properties
Globularity: 0.156468	Sterimol/B1: 3.28944	Sterimol/B2: 4.46659	Sterimol/B3: 4.64514
Sterimol/B4: 4.86177	Sterimol/L: 14.2458

Surface and Volume Properties
Accessible surface: 521.237	Positive charged surface: 310.456	Negative charged surface: 210.782	Volume: 293.5
Hydrophobic surface: 330.518	Hydrophilic surface: 190.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.