MMsINC Database Search


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MMsINC code: MMs02517439

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

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

InChI:

InChI=1/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.415 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -3.71278	SlogP: 2.81357	Reactive groups: 0

Topological Properties
Globularity: 0.10872	Sterimol/B1: 2.181	Sterimol/B2: 2.70838	Sterimol/B3: 4.19401
Sterimol/B4: 8.7612	Sterimol/L: 12.3203

Surface and Volume Properties
Accessible surface: 511.791	Positive charged surface: 391.128	Negative charged surface: 120.663	Volume: 299.625
Hydrophobic surface: 401.58	Hydrophilic surface: 110.211

Pharmacophoric Properties
Hydrogen bond donors: 2	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.