MMsINC Database Search


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MMsINC code: MMs02495277

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1O)c1ccc(OC)cc1

InChI:

InChI=1/C18H18O5/c1-10-17(11-3-5-12(20-2)6-4-11)13-7-15-16(22-9-21-15)8-14(13)23-18(10)19/h3-8,10,17-19H,9H2,1-2H3/t10-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9964 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.3488	SlogP: 2.9027	Reactive groups: 0

Topological Properties
Globularity: 0.125268	Sterimol/B1: 2.07312	Sterimol/B2: 3.23385	Sterimol/B3: 5.0999
Sterimol/B4: 8.22638	Sterimol/L: 14.1504

Surface and Volume Properties
Accessible surface: 522.68	Positive charged surface: 376.872	Negative charged surface: 145.808	Volume: 287.875
Hydrophobic surface: 382.925	Hydrophilic surface: 139.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.