MMsINC Database Search


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MMsINC code: MMs01258229

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

o1c(ccc1COC(=O)C12CC3(O)CC(C1)CC(C2)C3)C(OC)=O

InChI:

InChI=1/C18H22O6/c1-22-15(19)14-3-2-13(24-14)9-23-16(20)17-5-11-4-12(6-17)8-18(21,7-11)10-17/h2-3,11-12,21H,4-10H2,1H3/t11-,12+,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7026 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -3.60458	SlogP: 2.7071	Reactive groups: 0

Topological Properties
Globularity: 0.0882409	Sterimol/B1: 2.2714	Sterimol/B2: 3.3436	Sterimol/B3: 4.56038
Sterimol/B4: 6.77245	Sterimol/L: 17.1969

Surface and Volume Properties
Accessible surface: 583.91	Positive charged surface: 420.949	Negative charged surface: 162.961	Volume: 305.125
Hydrophobic surface: 452.657	Hydrophilic surface: 131.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.