MMsINC Database Search


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MMsINC code: MMs02471413

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

OC=1CC(CC(=O)C=1C(CCC)C1C(=O)CC(CC1=O)C)C

InChI:

InChI=1/C18H26O4/c1-4-5-12(17-13(19)6-10(2)7-14(17)20)18-15(21)8-11(3)9-16(18)22/h10-12,17,21H,4-9H2,1-3H3/t10-,11-,12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5804 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -3.21748	SlogP: 3.3981	Reactive groups: 1

Topological Properties
Globularity: 0.181646	Sterimol/B1: 1.97111	Sterimol/B2: 3.60762	Sterimol/B3: 4.57702
Sterimol/B4: 8.92926	Sterimol/L: 13.8855

Surface and Volume Properties
Accessible surface: 534.724	Positive charged surface: 364.064	Negative charged surface: 170.66	Volume: 306.5
Hydrophobic surface: 358.708	Hydrophilic surface: 176.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02471414
NCID-ZINC05539966