MMsINC Database Search


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MMsINC code: MMs01801968

Type: Neutral
Formula: C₁₅H₂₆O₄

SMILES:

OC(=O)CC(C(C)C1CCCCC1)(CCC(O)=O)C

InChI:

InChI=1/C15H26O4/c1-11(12-6-4-3-5-7-12)15(2,10-14(18)19)9-8-13(16)17/h11-12H,3-10H2,1-2H3,(H,16,17)(H,18,19)/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1045 kcal/mol

Physical Properties
Molecular Weight: 270.369 g/mol	logS: -4.28454	SlogP: 3.5486	Reactive groups: 0

Topological Properties
Globularity: 0.132784	Sterimol/B1: 2.08878	Sterimol/B2: 2.40758	Sterimol/B3: 4.7081
Sterimol/B4: 7.32719	Sterimol/L: 14.8397

Surface and Volume Properties
Accessible surface: 477.473	Positive charged surface: 322.863	Negative charged surface: 154.61	Volume: 270.25
Hydrophobic surface: 277.64	Hydrophilic surface: 199.833

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

MMs01801969
IBS-ZINC02204670