MMsINC Database Search


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MMsINC code: MMs02857690

Type: Tautomer
Formula: C₁₀H₁₆O₃

SMILES:

OC(=O)\C=C/CCCCCC(=O)C

InChI:

InChI=1/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5589 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -1.74041	SlogP: 2.1667	Reactive groups: 1

Topological Properties
Globularity: 0.0423313	Sterimol/B1: 2.70751	Sterimol/B2: 3.20112	Sterimol/B3: 3.34142
Sterimol/B4: 4.21555	Sterimol/L: 15.0871

Surface and Volume Properties
Accessible surface: 433.719	Positive charged surface: 291.304	Negative charged surface: 142.415	Volume: 192.25
Hydrophobic surface: 289.603	Hydrophilic surface: 144.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02857689
PUBCHEM-ZINC02025444