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MMsINC code: MMs02846080

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c(cc(cc1C)C(=O)C(CC)c1ccccc1)C(O)=O

InChI:

InChI=1/C18H18O4/c1-3-14(12-7-5-4-6-8-12)17(20)13-9-11(2)16(19)15(10-13)18(21)22/h4-10,14,19H,3H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1847 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.00407	SlogP: 3.77532	Reactive groups: 0

Topological Properties
Globularity: 0.123061	Sterimol/B1: 2.45506	Sterimol/B2: 3.6796	Sterimol/B3: 5.94926
Sterimol/B4: 6.68866	Sterimol/L: 14.6333

Surface and Volume Properties
Accessible surface: 528.757	Positive charged surface: 318.487	Negative charged surface: 210.27	Volume: 286
Hydrophobic surface: 368.716	Hydrophilic surface: 160.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02846081
PUBCHEM-ZINC02005752