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MMsINC code: MMs00503755

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c2c(ccc1C(=O)C1CCCCC1C(O)=O)cccc2

InChI:

InChI=1/C18H18O4/c19-16-12-6-2-1-5-11(12)9-10-15(16)17(20)13-7-3-4-8-14(13)18(21)22/h1-2,5-6,9-10,13-14,19H,3-4,7-8H2,(H,21,22)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2323 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.29734	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.131042	Sterimol/B1: 3.71478	Sterimol/B2: 3.76443	Sterimol/B3: 3.91137
Sterimol/B4: 4.66898	Sterimol/L: 14.2347

Surface and Volume Properties
Accessible surface: 505.81	Positive charged surface: 312.751	Negative charged surface: 182.245	Volume: 278.625
Hydrophobic surface: 384.438	Hydrophilic surface: 121.372

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00503756
CHEMBLOCK-ZINC00268995