MMsINC Database Search


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MMsINC code: MMs02517437

Type: Neutral
Formula: C₁₇H₂₂O₅

SMILES:

O1C(CC(=O)CCCCCc2c(C1=O)c(OC)cc(O)c2)C

InChI:

InChI=1/C17H22O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7715 kcal/mol

Physical Properties
Molecular Weight: 306.358 g/mol	logS: -3.60697	SlogP: 3.02177	Reactive groups: 0

Topological Properties
Globularity: 0.0950966	Sterimol/B1: 2.21848	Sterimol/B2: 2.42632	Sterimol/B3: 4.08154
Sterimol/B4: 8.74015	Sterimol/L: 12.3472

Surface and Volume Properties
Accessible surface: 511.582	Positive charged surface: 375.066	Negative charged surface: 136.517	Volume: 293.75
Hydrophobic surface: 403.511	Hydrophilic surface: 108.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.