MMsINC Database Search


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MMsINC code: MMs02307370

Type: Neutral
Formula: C₁₁H₂₂O₃

SMILES:

O1C(OCC1CCCCO)(CCC)C

InChI:

InChI=1/C11H22O3/c1-3-7-11(2)13-9-10(14-11)6-4-5-8-12/h10,12H,3-9H2,1-2H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3438 kcal/mol

Physical Properties
Molecular Weight: 202.294 g/mol	logS: -1.8548	SlogP: 2.0807	Reactive groups: 0

Topological Properties
Globularity: 0.0939331	Sterimol/B1: 2.48474	Sterimol/B2: 2.57688	Sterimol/B3: 4.5527
Sterimol/B4: 5.81129	Sterimol/L: 15.7098

Surface and Volume Properties
Accessible surface: 468.72	Positive charged surface: 373.271	Negative charged surface: 95.4492	Volume: 220.25
Hydrophobic surface: 361.575	Hydrophilic surface: 107.145

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.