MMsINC Database Search


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MMsINC code: MMs02391399

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

OC(=O)C1C(C(C1C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)14(16(15)18(21)22)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)/t13-,14+,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.167 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -2.65188	SlogP: 2.9692	Reactive groups: 0

Topological Properties
Globularity: 0.295568	Sterimol/B1: 2.42154	Sterimol/B2: 3.31531	Sterimol/B3: 4.64103
Sterimol/B4: 7.77653	Sterimol/L: 11.9327

Surface and Volume Properties
Accessible surface: 457.593	Positive charged surface: 235.459	Negative charged surface: 148.902	Volume: 267.625
Hydrophobic surface: 342.882	Hydrophilic surface: 114.711

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02391400
NCID-ZINC04566243