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MMsINC code: MMs03229912

Type: Ionized
Formula: C₁₅H₁₆O₄-2

SMILES:

O=C([O-])C1CCC(CC1C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H18O4/c1-9-8-12(6-7-13(9)15(18)19)10-2-4-11(5-3-10)14(16)17/h2-5,9,12-13H,6-8H2,1H3,(H,16,17)(H,18,19)/p-2/t9-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6637 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -3.94858	SlogP: 0.3198	Reactive groups: 0

Topological Properties
Globularity: 0.144484	Sterimol/B1: 2.46018	Sterimol/B2: 3.72484	Sterimol/B3: 4.11139
Sterimol/B4: 6.11124	Sterimol/L: 14.5911

Surface and Volume Properties
Accessible surface: 468.836	Positive charged surface: 252.5	Negative charged surface: 216.336	Volume: 249.625
Hydrophobic surface: 292.212	Hydrophilic surface: 176.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs03229911
PUBCHEM-ZINC05275402