MMsINC Database Search


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MMsINC code: MMs03334203

Type: Neutral
Formula: C₉H₁₈O₃

SMILES:

O1C(OCC1CO)(CCCC)C

InChI:

InChI=1/C9H18O3/c1-3-4-5-9(2)11-7-8(6-10)12-9/h8,10H,3-7H2,1-2H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8283 kcal/mol

Physical Properties
Molecular Weight: 174.24 g/mol	logS: -1.76471	SlogP: 1.3005	Reactive groups: 0

Topological Properties
Globularity: 0.105906	Sterimol/B1: 2.97115	Sterimol/B2: 3.37069	Sterimol/B3: 3.64684
Sterimol/B4: 4.32942	Sterimol/L: 13.4499

Surface and Volume Properties
Accessible surface: 402.007	Positive charged surface: 315.294	Negative charged surface: 86.7135	Volume: 183.875
Hydrophobic surface: 293.741	Hydrophilic surface: 108.266

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