MMsINC Database Search


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MMsINC code: MMs00690358

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

o1c2c(cc1CCC)cccc2

InChI:

InChI=1/C11H12O/c1-2-5-10-8-9-6-3-4-7-11(9)12-10/h3-4,6-8H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1998 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -3.86059	SlogP: 3.38527	Reactive groups: 0

Topological Properties
Globularity: 0.0438384	Sterimol/B1: 2.43873	Sterimol/B2: 3.17784	Sterimol/B3: 3.90985
Sterimol/B4: 3.99496	Sterimol/L: 12.6375

Surface and Volume Properties
Accessible surface: 381.27	Positive charged surface: 241.852	Negative charged surface: 134.023	Volume: 171.625
Hydrophobic surface: 348.067	Hydrophilic surface: 33.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.