MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02440173

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(C(=O)C1(CC(CC(O)=O)=C(CC1)c1ccc(cc1)C)C)C

InChI:

InChI=1/C18H22O4/c1-12-4-6-13(7-5-12)15-8-9-18(2,17(21)22-3)11-14(15)10-16(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5969 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.02944	SlogP: 3.58652	Reactive groups: 0

Topological Properties
Globularity: 0.0784162	Sterimol/B1: 3.04202	Sterimol/B2: 3.24143	Sterimol/B3: 3.87374
Sterimol/B4: 6.77908	Sterimol/L: 16.3045

Surface and Volume Properties
Accessible surface: 544.06	Positive charged surface: 375.209	Negative charged surface: 168.851	Volume: 298.75
Hydrophobic surface: 424.759	Hydrophilic surface: 119.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02440174
NCID-ZINC05103831