MMsINC Database Search


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MMsINC code: MMs02630684

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C)c1ccc(O)cc1C(C)(C)C

InChI:

InChI=1/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0445 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -2.77944	SlogP: 2.6983	Reactive groups: 0

Topological Properties
Globularity: 0.183021	Sterimol/B1: 3.58003	Sterimol/B2: 3.6642	Sterimol/B3: 4.26921
Sterimol/B4: 6.29161	Sterimol/L: 10.0051

Surface and Volume Properties
Accessible surface: 391.631	Positive charged surface: 275.478	Negative charged surface: 116.153	Volume: 193
Hydrophobic surface: 286.519	Hydrophilic surface: 105.112

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.