MMsINC Database Search


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MMsINC code: MMs02252072

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

OC(Cc1ccccc1)CO

InChI:

InChI=1/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3381 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.01483	SlogP: 0.58227	Reactive groups: 0

Topological Properties
Globularity: 0.0775772	Sterimol/B1: 2.53503	Sterimol/B2: 3.3487	Sterimol/B3: 3.61043
Sterimol/B4: 3.66282	Sterimol/L: 12.0556

Surface and Volume Properties
Accessible surface: 358.119	Positive charged surface: 229.195	Negative charged surface: 128.924	Volume: 159.75
Hydrophobic surface: 268.649	Hydrophilic surface: 89.47

Pharmacophoric Properties
Hydrogen bond donors: 2	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.