MMsINC Database Search


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MMsINC code: MMs01530697

Type: Neutral
Formula: C₁₃H₂₄O₃

SMILES:

OC1CCC(CC(OC)=O)C1CCCCC

InChI:

InChI=1/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-12,14H,3-9H2,1-2H3/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0409 kcal/mol

Physical Properties
Molecular Weight: 228.332 g/mol	logS: -2.77122	SlogP: 2.5169	Reactive groups: 1

Topological Properties
Globularity: 0.0894685	Sterimol/B1: 2.8227	Sterimol/B2: 3.57602	Sterimol/B3: 4.14118
Sterimol/B4: 7.55063	Sterimol/L: 13.5925

Surface and Volume Properties
Accessible surface: 499.24	Positive charged surface: 405.973	Negative charged surface: 93.2666	Volume: 245.625
Hydrophobic surface: 396.838	Hydrophilic surface: 102.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.