MMsINC Database Search


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MMsINC code: MMs00022203

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(C(C)(C)C)c1ccccc1

InChI:

InChI=1/C11H14O/c1-11(2,3)10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9891 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.30246	SlogP: 2.9154	Reactive groups: 0

Topological Properties
Globularity: 0.134746	Sterimol/B1: 3.14222	Sterimol/B2: 3.56473	Sterimol/B3: 3.67025
Sterimol/B4: 4.68683	Sterimol/L: 11.2775

Surface and Volume Properties
Accessible surface: 367.413	Positive charged surface: 216.407	Negative charged surface: 151.006	Volume: 178.125
Hydrophobic surface: 291.106	Hydrophilic surface: 76.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.