MMsINC Database Search


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MMsINC code: MMs00289193

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O1c2c(CC1(C)C)cccc2OCC(O)=O

InChI:

InChI=1/C12H14O4/c1-12(2)6-8-4-3-5-9(11(8)16-12)15-7-10(13)14/h3-5H,6-7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2264 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.31977	SlogP: 1.86347	Reactive groups: 0

Topological Properties
Globularity: 0.0825059	Sterimol/B1: 2.53647	Sterimol/B2: 2.65217	Sterimol/B3: 4.43967
Sterimol/B4: 6.98196	Sterimol/L: 13.0634

Surface and Volume Properties
Accessible surface: 441.664	Positive charged surface: 280.15	Negative charged surface: 161.515	Volume: 210.5
Hydrophobic surface: 282.642	Hydrophilic surface: 159.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00289194
ASINEX-ZINC03626581