MMsINC Database Search


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MMsINC code: MMs00745877

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCOc1cc(cc(c1)C)C)c1ccc(cc1OC)C

InChI:

InChI=1/C19H24O3/c1-14-6-7-18(19(13-14)20-4)22-9-5-8-21-17-11-15(2)10-16(3)12-17/h6-7,10-13H,5,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5367 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.95389	SlogP: 4.46836	Reactive groups: 0

Topological Properties
Globularity: 0.00912555	Sterimol/B1: 2.37652	Sterimol/B2: 2.51217	Sterimol/B3: 2.79417
Sterimol/B4: 7.4315	Sterimol/L: 19.0561

Surface and Volume Properties
Accessible surface: 629.203	Positive charged surface: 438.076	Negative charged surface: 191.127	Volume: 316.5
Hydrophobic surface: 608.971	Hydrophilic surface: 20.232

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.