MMsINC Database Search


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MMsINC code: MMs02380101

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O1C(OCC1CCCOCc1ccccc1)(C)C

InChI:

InChI=1/C15H22O3/c1-15(2)17-12-14(18-15)9-6-10-16-11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0809 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.04912	SlogP: 3.4013	Reactive groups: 0

Topological Properties
Globularity: 0.0663713	Sterimol/B1: 2.3591	Sterimol/B2: 2.6722	Sterimol/B3: 4.81629
Sterimol/B4: 5.26024	Sterimol/L: 16.6659

Surface and Volume Properties
Accessible surface: 540.948	Positive charged surface: 385.25	Negative charged surface: 155.698	Volume: 267.125
Hydrophobic surface: 472.812	Hydrophilic surface: 68.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.