MMsINC Database Search


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MMsINC code: MMs00702232

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O1c2c(ccc(OCCCC)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C18H22O5/c1-5-6-9-22-15-8-7-13-11(2)14(10-16(19)21-4)18(20)23-17(13)12(15)3/h7-8H,5-6,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3283 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -4.65613	SlogP: 3.42952	Reactive groups: 1

Topological Properties
Globularity: 0.0419883	Sterimol/B1: 3.26474	Sterimol/B2: 3.6773	Sterimol/B3: 3.81697
Sterimol/B4: 5.25428	Sterimol/L: 19.8463

Surface and Volume Properties
Accessible surface: 590.754	Positive charged surface: 421.085	Negative charged surface: 169.668	Volume: 313.875
Hydrophobic surface: 489.476	Hydrophilic surface: 101.278

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.