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MMsINC code: MMs02858076

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

OC(C(C(O)=O)(c1ccc(cc1)C)c1ccc(cc1)C)C(O)=O

InChI:

InChI=1/C18H18O5/c1-11-3-7-13(8-4-11)18(17(22)23,15(19)16(20)21)14-9-5-12(2)6-10-14/h3-10,15,19H,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.58 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.67391	SlogP: 2.11964	Reactive groups: 0

Topological Properties
Globularity: 0.202411	Sterimol/B1: 2.39567	Sterimol/B2: 3.18131	Sterimol/B3: 4.99533
Sterimol/B4: 8.43527	Sterimol/L: 13.9133

Surface and Volume Properties
Accessible surface: 513.095	Positive charged surface: 311.489	Negative charged surface: 201.607	Volume: 294.375
Hydrophobic surface: 358.036	Hydrophilic surface: 155.059

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02858077
PUBCHEM-ZINC02028068