MMsINC Database Search


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MMsINC code: MMs01774896

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O1c2cc(O)c(cc2C=C(C(OCC)=O)C1=O)CCCCCC

InChI:

InChI=1/C18H22O5/c1-3-5-6-7-8-12-9-13-10-14(17(20)22-4-2)18(21)23-16(13)11-15(12)19/h9-11,19H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3159 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -5.89059	SlogP: 3.38047	Reactive groups: 0

Topological Properties
Globularity: 0.0383779	Sterimol/B1: 2.30241	Sterimol/B2: 2.39096	Sterimol/B3: 4.73677
Sterimol/B4: 6.76637	Sterimol/L: 20.7231

Surface and Volume Properties
Accessible surface: 611.087	Positive charged surface: 419.547	Negative charged surface: 191.54	Volume: 313.625
Hydrophobic surface: 433.116	Hydrophilic surface: 177.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.