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MMsINC code: MMs02874757

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

OC(=O)C(=O)Cc1ccccc1-c1ccccc1CCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7271 kcal/mol

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

Topological Properties
Globularity: 0.393541	Sterimol/B1: 2.53813	Sterimol/B2: 3.2284	Sterimol/B3: 5.60304
Sterimol/B4: 9.37407	Sterimol/L: 13.8956

Surface and Volume Properties
Accessible surface: 525.446	Positive charged surface: 327.763	Negative charged surface: 197.309	Volume: 291
Hydrophobic surface: 349.664	Hydrophilic surface: 175.782

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

MMs02874758
PUBCHEM-ZINC02135323