MMsINC Database Search


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MMsINC code: MMs02251058

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1c2c(C=C(C(OCC(CCCC)CC)=O)C1=O)cccc2

InChI:

InChI=1/C18H22O4/c1-3-5-8-13(4-2)12-21-17(19)15-11-14-9-6-7-10-16(14)22-18(15)20/h6-7,9-11,13H,3-5,8,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7144 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -5.98039	SlogP: 3.7486	Reactive groups: 0

Topological Properties
Globularity: 0.0418818	Sterimol/B1: 2.28854	Sterimol/B2: 2.54747	Sterimol/B3: 4.19773
Sterimol/B4: 8.29284	Sterimol/L: 18.1582

Surface and Volume Properties
Accessible surface: 586.105	Positive charged surface: 380.064	Negative charged surface: 206.041	Volume: 305.125
Hydrophobic surface: 452.137	Hydrophilic surface: 133.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.