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MMsINC code: MMs01885237

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

OC(=O)CCc1cc(C)c(cc1C)CCC(O)=O

InChI:

InChI=1/C14H18O4/c1-9-7-12(4-6-14(17)18)10(2)8-11(9)3-5-13(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5481 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.1583	SlogP: 2.33778	Reactive groups: 0

Topological Properties
Globularity: 0.0974883	Sterimol/B1: 2.30567	Sterimol/B2: 2.5171	Sterimol/B3: 4.36241
Sterimol/B4: 6.95212	Sterimol/L: 15.6745

Surface and Volume Properties
Accessible surface: 483.897	Positive charged surface: 292.001	Negative charged surface: 191.896	Volume: 244.875
Hydrophobic surface: 289.1	Hydrophilic surface: 194.797

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

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

MMs01885238
IBS-ZINC04338255