MMsINC Database Search


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MMsINC code: MMs02175842

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

OCc1cc(cc(c1)CO)CO

InChI:

InChI=1/C9H12O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,10-12H,4-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5195 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -0.69794	SlogP: 0.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0985316	Sterimol/B1: 2.70498	Sterimol/B2: 2.7512	Sterimol/B3: 3.87349
Sterimol/B4: 6.24044	Sterimol/L: 9.72126

Surface and Volume Properties
Accessible surface: 380.801	Positive charged surface: 272.265	Negative charged surface: 108.536	Volume: 164.625
Hydrophobic surface: 189.489	Hydrophilic surface: 191.312

Pharmacophoric Properties
Hydrogen bond donors: 3	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.