MMsINC Database Search


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MMsINC code: MMs02672726

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C)c1ccc(cc1)C(O)C1CC1

InChI:

InChI=1/C11H14O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8,11-12H,2-3H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5438 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -1.83499	SlogP: 2.2341	Reactive groups: 0

Topological Properties
Globularity: 0.0767884	Sterimol/B1: 2.87426	Sterimol/B2: 3.20134	Sterimol/B3: 3.76319
Sterimol/B4: 4.43034	Sterimol/L: 13.0389

Surface and Volume Properties
Accessible surface: 401.093	Positive charged surface: 270.599	Negative charged surface: 130.494	Volume: 189
Hydrophobic surface: 314.052	Hydrophilic surface: 87.041

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.