MMsINC Database Search


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MMsINC code: MMs02390087

Type: Ionized
Formula: C₁₈H₂₁O₆-

SMILES:

O(C)c1ccc(cc1)C1CCC(C(OC)=O)(C)C(=O)C1CC(=O)[O-]

InChI:

InChI=1/C18H22O6/c1-18(17(22)24-3)9-8-13(14(16(18)21)10-15(19)20)11-4-6-12(23-2)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,19,20)/p-1/t13-,14+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4689 kcal/mol

Physical Properties
Molecular Weight: 333.36 g/mol	logS: -2.80314	SlogP: 1.0772	Reactive groups: 0

Topological Properties
Globularity: 0.136122	Sterimol/B1: 2.60206	Sterimol/B2: 4.02228	Sterimol/B3: 4.40278
Sterimol/B4: 6.95945	Sterimol/L: 15.454

Surface and Volume Properties
Accessible surface: 546.213	Positive charged surface: 363.601	Negative charged surface: 182.612	Volume: 316.625
Hydrophobic surface: 401.67	Hydrophilic surface: 144.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02390086
NCID-ZINC04532772