MMsINC Database Search


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MMsINC code: MMs03547541

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

OC1C(O)Cc2c(ccc3c2ccc2c3cccc2)C1O

InChI:

InChI=1/C18H16O3/c19-16-9-15-13-6-5-10-3-1-2-4-11(10)12(13)7-8-14(15)17(20)18(16)21/h1-8,16-21H,9H2/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.552 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.69045	SlogP: 2.39977	Reactive groups: 0

Topological Properties
Globularity: 0.035888	Sterimol/B1: 3.01149	Sterimol/B2: 3.50057	Sterimol/B3: 4.45203
Sterimol/B4: 4.49698	Sterimol/L: 14.9328

Surface and Volume Properties
Accessible surface: 482.469	Positive charged surface: 268.266	Negative charged surface: 192.06	Volume: 265
Hydrophobic surface: 357.754	Hydrophilic surface: 124.715

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

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.