MMsINC Database Search


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MMsINC code: MMs02098632

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2cc(ccc2OC1)C1CC1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H16O4/c1-20-13-5-2-11(3-6-13)18(19)15-9-14(15)12-4-7-16-17(8-12)22-10-21-16/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5083 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.50629	SlogP: 3.4103	Reactive groups: 0

Topological Properties
Globularity: 0.087341	Sterimol/B1: 2.15401	Sterimol/B2: 3.64851	Sterimol/B3: 3.88515
Sterimol/B4: 7.24791	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 547.832	Positive charged surface: 345.973	Negative charged surface: 201.86	Volume: 283
Hydrophobic surface: 431.239	Hydrophilic surface: 116.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.