MMsINC Database Search


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MMsINC code: MMs02234485

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

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

InChI:

InChI=1/C18H18O3/c1-13(19)12-16(14-8-4-2-5-9-14)17(18(20)21)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,20,21)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4916 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.21487	SlogP: 3.6177	Reactive groups: 1

Topological Properties
Globularity: 0.231257	Sterimol/B1: 3.55697	Sterimol/B2: 4.27113	Sterimol/B3: 5.12024
Sterimol/B4: 6.93436	Sterimol/L: 13.3881

Surface and Volume Properties
Accessible surface: 509.362	Positive charged surface: 307.741	Negative charged surface: 201.621	Volume: 281.875
Hydrophobic surface: 408.883	Hydrophilic surface: 100.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02234486
NCID-ZINC01575798