MMsINC Database Search


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MMsINC code: MMs02442003

Type: Neutral
Formula: C₁₄H₂₂O₄

SMILES:

OC1C2C(CC1C(OC)=O)C(=O)CCCCCC2

InChI:

InChI=1/C14H22O4/c1-18-14(17)11-8-10-9(13(11)16)6-4-2-3-5-7-12(10)15/h9-11,13,16H,2-8H2,1H3/t9-,10+,11+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.569 kcal/mol

Physical Properties
Molecular Weight: 254.326 g/mol	logS: -2.04738	SlogP: 1.6959	Reactive groups: 0

Topological Properties
Globularity: 0.187453	Sterimol/B1: 2.99572	Sterimol/B2: 3.96108	Sterimol/B3: 4.52005
Sterimol/B4: 4.72471	Sterimol/L: 13.5524

Surface and Volume Properties
Accessible surface: 452.065	Positive charged surface: 345.877	Negative charged surface: 106.189	Volume: 246.125
Hydrophobic surface: 372.116	Hydrophilic surface: 79.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.