MMsINC Database Search


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MMsINC code: MMs02440131

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1CCOC12CC1CC\C(=C/c3occc3)\C(=O)C1(CC2)C

InChI:

InChI=1/C18H22O4/c1-17-6-7-18(21-9-10-22-18)12-14(17)5-4-13(16(17)19)11-15-3-2-8-20-15/h2-3,8,11,14H,4-7,9-10,12H2,1H3/b13-11-/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.517 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.78156	SlogP: 3.5754	Reactive groups: 1

Topological Properties
Globularity: 0.240295	Sterimol/B1: 2.21255	Sterimol/B2: 2.6006	Sterimol/B3: 6.04373
Sterimol/B4: 6.30836	Sterimol/L: 14.1167

Surface and Volume Properties
Accessible surface: 511.717	Positive charged surface: 363.624	Negative charged surface: 148.093	Volume: 291.125
Hydrophobic surface: 471.805	Hydrophilic surface: 39.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.