MMsINC Database Search


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MMsINC code: MMs00006200

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

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

InChI:

InChI=1/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3817 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -1.30704	SlogP: 1.4711	Reactive groups: 0

Topological Properties
Globularity: 0.0702575	Sterimol/B1: 2.27534	Sterimol/B2: 2.81628	Sterimol/B3: 5.49552
Sterimol/B4: 6.45029	Sterimol/L: 11.8586

Surface and Volume Properties
Accessible surface: 418.68	Positive charged surface: 354.296	Negative charged surface: 64.3846	Volume: 193.25
Hydrophobic surface: 334.346	Hydrophilic surface: 84.334

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.