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MMsINC code: MMs00266389

Type: Ionized
Formula: C₁₄H₁₆O₅-2

SMILES:

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

InChI:

InChI=1/C14H18O5/c1-2-7-19-12-5-3-10(4-6-12)8-11(14(17)18)9-13(15)16/h3-6,11H,2,7-9H2,1H3,(H,15,16)(H,17,18)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7665 kcal/mol

Physical Properties
Molecular Weight: 264.277 g/mol	logS: -2.15025	SlogP: -0.47603	Reactive groups: 0

Topological Properties
Globularity: 0.0710473	Sterimol/B1: 3.61596	Sterimol/B2: 4.03094	Sterimol/B3: 4.42784
Sterimol/B4: 4.71093	Sterimol/L: 16.015

Surface and Volume Properties
Accessible surface: 507.401	Positive charged surface: 278.401	Negative charged surface: 229	Volume: 253.5
Hydrophobic surface: 313.916	Hydrophilic surface: 193.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00266388
ASINEX-ZINC02252032