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MMsINC code: MMs02346784

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

OC(=O)C(\C(=C/c1ccccc1)\c1ccccc1)CC(O)=O

InChI:

InChI=1/C18H16O4/c19-17(20)12-16(18(21)22)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11,16H,12H2,(H,19,20)(H,21,22)/b15-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3061 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.58528	SlogP: 3.4027	Reactive groups: 0

Topological Properties
Globularity: 0.214142	Sterimol/B1: 3.44954	Sterimol/B2: 3.80298	Sterimol/B3: 3.96153
Sterimol/B4: 6.9573	Sterimol/L: 14.2987

Surface and Volume Properties
Accessible surface: 518.188	Positive charged surface: 296.007	Negative charged surface: 222.181	Volume: 283.25
Hydrophobic surface: 376.967	Hydrophilic surface: 141.221

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02346785
NCID-ZINC01722280