MMsINC Database Search


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MMsINC code: MMs02216769

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C)c1ccccc1CCO

InChI:

InChI=1/C9H12O2/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3356 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.26775	SlogP: 1.22997	Reactive groups: 0

Topological Properties
Globularity: 0.0987844	Sterimol/B1: 2.51563	Sterimol/B2: 2.69236	Sterimol/B3: 2.81279
Sterimol/B4: 7.46694	Sterimol/L: 10.3276

Surface and Volume Properties
Accessible surface: 362.102	Positive charged surface: 263.66	Negative charged surface: 98.4421	Volume: 159.625
Hydrophobic surface: 305.779	Hydrophilic surface: 56.323

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.