MMsINC Database Search


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MMsINC code: MMs03308768

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3151 kcal/mol

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

Topological Properties
Globularity: 0.103862	Sterimol/B1: 2.55581	Sterimol/B2: 3.59225	Sterimol/B3: 3.60779
Sterimol/B4: 3.82365	Sterimol/L: 12.6801

Surface and Volume Properties
Accessible surface: 386.334	Positive charged surface: 274.901	Negative charged surface: 111.433	Volume: 185
Hydrophobic surface: 258.316	Hydrophilic surface: 128.018

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

MMs03308769
PUBCHEM-ZINC05566750