MMsINC Database Search


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MMsINC code: MMs02894673

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(Cc1ccccc1)CCCCO

InChI:

InChI=1/C11H16O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1413 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -1.70208	SlogP: 2.2421	Reactive groups: 0

Topological Properties
Globularity: 0.0681688	Sterimol/B1: 2.097	Sterimol/B2: 3.61738	Sterimol/B3: 3.61964
Sterimol/B4: 4.1539	Sterimol/L: 15.3867

Surface and Volume Properties
Accessible surface: 438.563	Positive charged surface: 307.938	Negative charged surface: 130.625	Volume: 195.875
Hydrophobic surface: 374.201	Hydrophilic surface: 64.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.