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MMsINC code: MMs02368180

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O=C1CCC2(C(CC(CC2)CC(O)=O)=C1)C

InChI:

InChI=1/C13H18O3/c1-13-4-2-9(7-12(15)16)6-10(13)8-11(14)3-5-13/h8-9H,2-7H2,1H3,(H,15,16)/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8848 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.58372	SlogP: 2.5568	Reactive groups: 1

Topological Properties
Globularity: 0.133451	Sterimol/B1: 2.16181	Sterimol/B2: 2.70838	Sterimol/B3: 4.77311
Sterimol/B4: 6.05549	Sterimol/L: 12.7728

Surface and Volume Properties
Accessible surface: 415.085	Positive charged surface: 268.767	Negative charged surface: 146.317	Volume: 221.375
Hydrophobic surface: 260.946	Hydrophilic surface: 154.139

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

MMs02368181
NCID-ZINC01762783