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MMsINC code: MMs02426500

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O=C1C2C(CCCC2)C(CC1)C(O)=O

InChI:

InChI=1/C11H16O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h7-9H,1-6H2,(H,13,14)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9651 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.63582	SlogP: 1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.233272	Sterimol/B1: 2.43571	Sterimol/B2: 2.47255	Sterimol/B3: 4.03423
Sterimol/B4: 5.87596	Sterimol/L: 10.8195

Surface and Volume Properties
Accessible surface: 367.499	Positive charged surface: 260.448	Negative charged surface: 107.051	Volume: 188.875
Hydrophobic surface: 254.916	Hydrophilic surface: 112.583

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02426501
NCID-ZINC05004257