MMsINC Database Search


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MMsINC code: MMs00854382

Type: Ionized
Formula: C₁₅H₁₉O₄-

SMILES:

O(CCC(C)C)c1ccc(cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C15H20O4/c1-11(2)9-10-19-13-5-3-12(4-6-13)14(16)7-8-15(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3524 kcal/mol

Physical Properties
Molecular Weight: 263.313 g/mol	logS: -3.31972	SlogP: 1.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0195188	Sterimol/B1: 2.48585	Sterimol/B2: 2.87588	Sterimol/B3: 3.52178
Sterimol/B4: 6.30499	Sterimol/L: 18.5671

Surface and Volume Properties
Accessible surface: 535.349	Positive charged surface: 333.922	Negative charged surface: 201.427	Volume: 266.5
Hydrophobic surface: 365.023	Hydrophilic surface: 170.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00854381
CHEMDIV-ZINC00518170