MMsINC Database Search


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MMsINC code: MMs02162664

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O1CC(Cc2c1cccc2)CO

InChI:

InChI=1/C10H12O2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-4,8,11H,5-7H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2445 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.49292	SlogP: 1.22997	Reactive groups: 0

Topological Properties
Globularity: 0.0492449	Sterimol/B1: 2.90201	Sterimol/B2: 2.93528	Sterimol/B3: 3.04117
Sterimol/B4: 4.78237	Sterimol/L: 12.0798

Surface and Volume Properties
Accessible surface: 360.851	Positive charged surface: 251.15	Negative charged surface: 109.701	Volume: 165.5
Hydrophobic surface: 301.21	Hydrophilic surface: 59.641

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.