MMsINC Database Search


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MMsINC code: MMs00007373

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

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

InChI:

InChI=1/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1135 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -2.00994	SlogP: 2.02082	Reactive groups: 0

Topological Properties
Globularity: 0.0648956	Sterimol/B1: 2.02732	Sterimol/B2: 2.20286	Sterimol/B3: 2.87475
Sterimol/B4: 8.93803	Sterimol/L: 11.8596

Surface and Volume Properties
Accessible surface: 400.503	Positive charged surface: 332.729	Negative charged surface: 67.7742	Volume: 187
Hydrophobic surface: 380.547	Hydrophilic surface: 19.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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.