MMsINC Database Search


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MMsINC code: MMs02392734

Type: Neutral
Formula: C₁₃H₂₄O₃

SMILES:

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

InChI:

InChI=1/C13H24O3/c1-3-9(2)12(14)11(13(15)16)10-7-5-4-6-8-10/h9-12,14H,3-8H2,1-2H3,(H,15,16)/t9-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2766 kcal/mol

Physical Properties
Molecular Weight: 228.332 g/mol	logS: -3.18756	SlogP: 2.6745	Reactive groups: 0

Topological Properties
Globularity: 0.139741	Sterimol/B1: 3.31733	Sterimol/B2: 3.46024	Sterimol/B3: 3.90975
Sterimol/B4: 4.41032	Sterimol/L: 13.7636

Surface and Volume Properties
Accessible surface: 445.193	Positive charged surface: 324.932	Negative charged surface: 120.261	Volume: 242.25
Hydrophobic surface: 311.693	Hydrophilic surface: 133.5

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02392735
NCID-ZINC04683093