MMsINC Database Search


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MMsINC code: MMs00825813

Type: Neutral
Formula: C₁₄H₂₂O₄

SMILES:

OC(=O)C1(CC(C)=C(CC1C(O)=O)C)CCCC

InChI:

InChI=1/C14H22O4/c1-4-5-6-14(13(17)18)8-10(3)9(2)7-11(14)12(15)16/h11H,4-8H2,1-3H3,(H,15,16)(H,17,18)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1525 kcal/mol

Physical Properties
Molecular Weight: 254.326 g/mol	logS: -1.92191	SlogP: 3.0786	Reactive groups: 0

Topological Properties
Globularity: 0.300022	Sterimol/B1: 2.61702	Sterimol/B2: 3.5209	Sterimol/B3: 4.69494
Sterimol/B4: 7.01376	Sterimol/L: 11.6345

Surface and Volume Properties
Accessible surface: 472.139	Positive charged surface: 330.666	Negative charged surface: 141.473	Volume: 252
Hydrophobic surface: 308.392	Hydrophilic surface: 163.747

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

MMs00825814
CHEMBRIDGE-ZINC05009706