MMsINC Database Search


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MMsINC code: MMs00005776

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

Oc1c(cc(cc1CO)C)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0273 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.03889	SlogP: 1.21802	Reactive groups: 0

Topological Properties
Globularity: 0.0447801	Sterimol/B1: 1.969	Sterimol/B2: 2.22292	Sterimol/B3: 2.52733
Sterimol/B4: 7.40895	Sterimol/L: 11.5445

Surface and Volume Properties
Accessible surface: 366.794	Positive charged surface: 262.283	Negative charged surface: 104.511	Volume: 163.75
Hydrophobic surface: 220.683	Hydrophilic surface: 146.111

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.