MMsINC Database Search


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MMsINC code: MMs03035904

Type: Tautomer
Formula: C₁₇H₂₄O₄

SMILES:

OC=1CCCC(=O)C=1C(CCCC)C1C(=O)CCCC1=O

InChI:

InChI=1/C17H24O4/c1-2-3-6-11(16-12(18)7-4-8-13(16)19)17-14(20)9-5-10-15(17)21/h11,16,20H,2-10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2011 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.70226	SlogP: 3.2962	Reactive groups: 1

Topological Properties
Globularity: 0.170991	Sterimol/B1: 2.37727	Sterimol/B2: 4.05067	Sterimol/B3: 4.30706
Sterimol/B4: 8.3218	Sterimol/L: 13.3366

Surface and Volume Properties
Accessible surface: 522.288	Positive charged surface: 373.581	Negative charged surface: 148.708	Volume: 289
Hydrophobic surface: 399.063	Hydrophilic surface: 123.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs03035903
PUBCHEM-ZINC03660620