MMsINC Database Search


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MMsINC code: MMs01294681

Type: Neutral
Formula: C₁₀H₁₆O₄

SMILES:

O(C(=O)C1CCC(C(O)=O)C1(C)C)C

InChI:

InChI=1/C10H16O4/c1-10(2)6(8(11)12)4-5-7(10)9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8423 kcal/mol

Physical Properties
Molecular Weight: 200.234 g/mol	logS: -1.2921	SlogP: 1.2964	Reactive groups: 0

Topological Properties
Globularity: 0.283522	Sterimol/B1: 2.32989	Sterimol/B2: 2.39476	Sterimol/B3: 5.49935
Sterimol/B4: 5.6099	Sterimol/L: 11.2046

Surface and Volume Properties
Accessible surface: 385.759	Positive charged surface: 278.232	Negative charged surface: 107.528	Volume: 192.625
Hydrophobic surface: 252.819	Hydrophilic surface: 132.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01294682
ENAMINE-ZINC03172358