MMsINC Database Search


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MMsINC code: MMs02903186

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O(CCO)c1ccccc1OC

InChI:

InChI=1/C9H12O3/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5,10H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4721 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.2831	SlogP: 1.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0391379	Sterimol/B1: 2.52184	Sterimol/B2: 2.56423	Sterimol/B3: 2.79467
Sterimol/B4: 7.34014	Sterimol/L: 10.8008

Surface and Volume Properties
Accessible surface: 384.024	Positive charged surface: 288.644	Negative charged surface: 95.3805	Volume: 167.875
Hydrophobic surface: 318.017	Hydrophilic surface: 66.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.