MMsINC Database Search


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MMsINC code: MMs02338320

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

O(C)c1ccccc1C(O)C(C)C

InChI:

InChI=1/C11H16O2/c1-8(2)11(12)9-6-4-5-7-10(9)13-3/h4-8,11-12H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1122 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -1.93703	SlogP: 2.4801	Reactive groups: 0

Topological Properties
Globularity: 0.131005	Sterimol/B1: 2.35478	Sterimol/B2: 3.8	Sterimol/B3: 4.18972
Sterimol/B4: 6.0269	Sterimol/L: 10.8504

Surface and Volume Properties
Accessible surface: 388.245	Positive charged surface: 266.957	Negative charged surface: 121.288	Volume: 191.875
Hydrophobic surface: 314.345	Hydrophilic surface: 73.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.