MMsINC Database Search


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MMsINC code: MMs01785111

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OCC(OC(C)C)=O)cc(c2)C

InChI:

InChI=1/C18H20O5/c1-10(2)22-16(19)9-21-14-7-11(3)8-15-17(14)12-5-4-6-13(12)18(20)23-15/h7-8,10H,4-6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2716 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.11842	SlogP: 3.18192	Reactive groups: 1

Topological Properties
Globularity: 0.042797	Sterimol/B1: 1.969	Sterimol/B2: 3.25658	Sterimol/B3: 3.45416
Sterimol/B4: 10.4261	Sterimol/L: 15.8753

Surface and Volume Properties
Accessible surface: 574.022	Positive charged surface: 385.072	Negative charged surface: 188.951	Volume: 303
Hydrophobic surface: 440.763	Hydrophilic surface: 133.259

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

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.