MMsINC Database Search


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MMsINC code: MMs02361560

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1c(C)c(C=O)c(O)cc1C

InChI:

InChI=1/C9H10O3/c1-5-3-8(11)7(4-10)6(2)9(5)12/h3-4,11-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8125 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -0.98803	SlogP: 1.52714	Reactive groups: 1

Topological Properties
Globularity: 0.0429577	Sterimol/B1: 2.49731	Sterimol/B2: 2.58623	Sterimol/B3: 4.44262
Sterimol/B4: 4.53541	Sterimol/L: 9.94804

Surface and Volume Properties
Accessible surface: 343.917	Positive charged surface: 222.752	Negative charged surface: 121.165	Volume: 158.125
Hydrophobic surface: 211.84	Hydrophilic surface: 132.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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.