MMsINC Database Search


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MMsINC code: MMs01784745

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

OC(=O)C1C\C(\CCC1C(O)=O)=C/CC=C(C)C

InChI:

InChI=1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5-/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7318 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.33124	SlogP: 2.8546	Reactive groups: 0

Topological Properties
Globularity: 0.112877	Sterimol/B1: 2.87879	Sterimol/B2: 3.42674	Sterimol/B3: 4.12012
Sterimol/B4: 5.50278	Sterimol/L: 14.5742

Surface and Volume Properties
Accessible surface: 477.26	Positive charged surface: 333.194	Negative charged surface: 144.066	Volume: 246.625
Hydrophobic surface: 317.11	Hydrophilic surface: 160.15

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

MMs01784746
IBS-ZINC02100011