MMsINC Database Search


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MMsINC code: MMs01782425

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O1c2c(ccc(OCCC)c2)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C18H22O5/c1-4-10-22-13-6-7-14-12(3)15(8-9-17(19)21-5-2)18(20)23-16(14)11-13/h6-7,11H,4-5,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.224 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -4.18957	SlogP: 3.5112	Reactive groups: 1

Topological Properties
Globularity: 0.0375652	Sterimol/B1: 2.99824	Sterimol/B2: 3.07645	Sterimol/B3: 4.35248
Sterimol/B4: 5.56134	Sterimol/L: 21.3154

Surface and Volume Properties
Accessible surface: 605.855	Positive charged surface: 397.699	Negative charged surface: 208.157	Volume: 311.625
Hydrophobic surface: 461.89	Hydrophilic surface: 143.965

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.