MMsINC Database Search


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MMsINC code: MMs02445974

Type: Neutral
Formula: C₁₀H₁₆O₃

SMILES:

O=C1CCCCC1(CCC(O)=O)C

InChI:

InChI=1/C10H16O3/c1-10(7-5-9(12)13)6-3-2-4-8(10)11/h2-7H2,1H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5018 kcal/mol

Physical Properties
Molecular Weight: 184.235 g/mol	logS: -0.90919	SlogP: 2.0006	Reactive groups: 0

Topological Properties
Globularity: 0.169898	Sterimol/B1: 1.98153	Sterimol/B2: 3.1359	Sterimol/B3: 4.65872
Sterimol/B4: 4.7676	Sterimol/L: 12.2822

Surface and Volume Properties
Accessible surface: 374.555	Positive charged surface: 250.95	Negative charged surface: 123.605	Volume: 182.5
Hydrophobic surface: 235.217	Hydrophilic surface: 139.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02445975
NCID-ZINC05179556