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MMsINC code: MMs02875115

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

OC(=O)C(=O)Cc1ccccc1-c1cc(ccc1)CCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1856 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.20774	SlogP: 2.47464	Reactive groups: 0

Topological Properties
Globularity: 0.133968	Sterimol/B1: 3.06123	Sterimol/B2: 3.54627	Sterimol/B3: 5.00924
Sterimol/B4: 8.79929	Sterimol/L: 14.6986

Surface and Volume Properties
Accessible surface: 549.716	Positive charged surface: 341.78	Negative charged surface: 206.151	Volume: 289.375
Hydrophobic surface: 372.752	Hydrophilic surface: 176.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02875116
PUBCHEM-ZINC02135899