MMsINC Database Search


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MMsINC code: MMs02440702

Type: Ionized
Formula: C₁₈H₂₁O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C1CC2C(CC1)CCCC2

InChI:

InChI=1/C18H22O4/c19-17(20)15-7-3-4-8-16(15)18(21)22-14-10-9-12-5-1-2-6-13(12)11-14/h3-4,7-8,12-14H,1-2,5-6,9-11H2,(H,19,20)/p-1/t12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1053 kcal/mol

Physical Properties
Molecular Weight: 301.362 g/mol	logS: -5.42644	SlogP: 2.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0707086	Sterimol/B1: 2.35034	Sterimol/B2: 4.14639	Sterimol/B3: 4.7778
Sterimol/B4: 4.81776	Sterimol/L: 16.2564

Surface and Volume Properties
Accessible surface: 530.661	Positive charged surface: 339.21	Negative charged surface: 191.451	Volume: 294.625
Hydrophobic surface: 431.124	Hydrophilic surface: 99.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

Parent related molecule:

MMs02440701
NCID-ZINC05104365