MMsINC Database Search


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MMsINC code: MMs00007788

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O(C)c1c(OC)cc(O)cc1OC

InChI:

InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0709 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -1.17407	SlogP: 1.418	Reactive groups: 0

Topological Properties
Globularity: 0.0480526	Sterimol/B1: 2.34344	Sterimol/B2: 2.63154	Sterimol/B3: 5.14328
Sterimol/B4: 5.52828	Sterimol/L: 11.8583

Surface and Volume Properties
Accessible surface: 389.613	Positive charged surface: 325.374	Negative charged surface: 64.2389	Volume: 175.125
Hydrophobic surface: 317.631	Hydrophilic surface: 71.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.