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MMsINC code: MMs02886167

Type: Tautomer
Formula: C₁₀H₁₂O₅

SMILES:

O=C1CC(CC(=O)C1C(=O)CC)C(O)=O

InChI:

InChI=1/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,9H,2-4H2,1H3,(H,14,15)/t5-,9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.97049 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -0.2152	SlogP: 0.2145	Reactive groups: 1

Topological Properties
Globularity: 0.0654822	Sterimol/B1: 2.61578	Sterimol/B2: 3.3599	Sterimol/B3: 3.76911
Sterimol/B4: 3.99904	Sterimol/L: 13.646

Surface and Volume Properties
Accessible surface: 395.442	Positive charged surface: 238.761	Negative charged surface: 156.682	Volume: 186.5
Hydrophobic surface: 195.435	Hydrophilic surface: 200.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Parent related molecule:

MMs02886166
PUBCHEM-ZINC02382742