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MMsINC code: MMs02285703

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(C)c1cc2CCC3=C(CCC(C(O)=O)C3(C(O)=O)C)c2cc1

InChI:

InChI=1/C18H20O5/c1-18(17(21)22)14-7-3-10-9-11(23-2)4-5-12(10)13(14)6-8-15(18)16(19)20/h4-5,9,15H,3,6-8H2,1-2H3,(H,19,20)(H,21,22)/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1648 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -2.8789	SlogP: 2.98047	Reactive groups: 0

Topological Properties
Globularity: 0.0756194	Sterimol/B1: 2.03694	Sterimol/B2: 4.40799	Sterimol/B3: 4.76276
Sterimol/B4: 5.15121	Sterimol/L: 16.2604

Surface and Volume Properties
Accessible surface: 521.087	Positive charged surface: 352.106	Negative charged surface: 168.981	Volume: 293.375
Hydrophobic surface: 355.27	Hydrophilic surface: 165.817

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02285704
NCID-ZINC01644685