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MMsINC code: MMs03381902

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC1C2CC(C1)CC2

InChI:

InChI=1/C16H18O4/c17-15(18)13-3-1-2-4-14(13)16(19)20-9-12-8-10-5-6-11(12)7-10/h1-4,10-12H,5-9H2,(H,17,18)/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3893 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.32356	SlogP: 2.9778	Reactive groups: 0

Topological Properties
Globularity: 0.0633622	Sterimol/B1: 3.27937	Sterimol/B2: 3.40405	Sterimol/B3: 3.71836
Sterimol/B4: 6.53605	Sterimol/L: 14.5172

Surface and Volume Properties
Accessible surface: 502.913	Positive charged surface: 332.965	Negative charged surface: 169.948	Volume: 263
Hydrophobic surface: 393.675	Hydrophilic surface: 109.238

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

MMs03381903
PUBCHEM-ZINC05771766