MMsINC Database Search


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MMsINC code: MMs02475640

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

OC(\C=C\C(O)=O)C1CCCCC1

InChI:

InChI=1/C10H16O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h6-9,11H,1-5H2,(H,12,13)/b7-6+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.7682 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -2.06403	SlogP: 1.5684	Reactive groups: 0

Topological Properties
Globularity: 0.10472	Sterimol/B1: 2.80285	Sterimol/B2: 3.13955	Sterimol/B3: 3.31434
Sterimol/B4: 5.51113	Sterimol/L: 12.5252

Surface and Volume Properties
Accessible surface: 399.075	Positive charged surface: 274.636	Negative charged surface: 124.439	Volume: 186.125
Hydrophobic surface: 246.375	Hydrophilic surface: 152.7

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

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Ions/Tautomers related molecules

MMs02475641
NCID-ZINC05566758