MMsINC Database Search


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MMsINC code: MMs02455661

Type: Neutral
Formula: C₁₂H₂₀O₄

SMILES:

OC12CC(CCC1(CCCC2O)C)C(O)=O

InChI:

InChI=1/C12H20O4/c1-11-5-2-3-9(13)12(11,16)7-8(4-6-11)10(14)15/h8-9,13,16H,2-7H2,1H3,(H,14,15)/t8-,9+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4819 kcal/mol

Physical Properties
Molecular Weight: 228.288 g/mol	logS: -0.72418	SlogP: 1.1533	Reactive groups: 0

Topological Properties
Globularity: 0.229734	Sterimol/B1: 1.969	Sterimol/B2: 3.34778	Sterimol/B3: 4.86989
Sterimol/B4: 5.20565	Sterimol/L: 12.1694

Surface and Volume Properties
Accessible surface: 400.932	Positive charged surface: 293.737	Negative charged surface: 107.195	Volume: 215.75
Hydrophobic surface: 240.783	Hydrophilic surface: 160.149

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02455662
NCID-ZINC05369643