MMsINC Database Search


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MMsINC code: MMs02216578

Type: Ionized
Formula: C₁₈H₂₃O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C1CCC(CC1)C(C)(C)C

InChI:

InChI=1/C18H24O4/c1-18(2,3)12-8-10-13(11-9-12)22-17(21)15-7-5-4-6-14(15)16(19)20/h4-7,12-13H,8-11H2,1-3H3,(H,19,20)/p-1/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6202 kcal/mol

Physical Properties
Molecular Weight: 303.378 g/mol	logS: -5.52848	SlogP: 2.8118	Reactive groups: 0

Topological Properties
Globularity: 0.067124	Sterimol/B1: 2.39224	Sterimol/B2: 4.23637	Sterimol/B3: 4.84024
Sterimol/B4: 5.20912	Sterimol/L: 16.3056

Surface and Volume Properties
Accessible surface: 550.119	Positive charged surface: 337	Negative charged surface: 213.119	Volume: 305.125
Hydrophobic surface: 406.158	Hydrophilic surface: 143.961

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

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:

MMs02216577
NCID-ZINC00402414