MMsINC Database Search


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MMsINC code: MMs00739970

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCOc1ccccc1OC)c1ccccc1C(C)C

InChI:

InChI=1/C19H24O3/c1-15(2)16-9-4-5-10-17(16)21-13-8-14-22-19-12-7-6-11-18(19)20-3/h4-7,9-12,15H,8,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7591 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.72304	SlogP: 4.6665	Reactive groups: 0

Topological Properties
Globularity: 0.0241445	Sterimol/B1: 2.37302	Sterimol/B2: 3.2735	Sterimol/B3: 4.87545
Sterimol/B4: 7.33296	Sterimol/L: 17.0509

Surface and Volume Properties
Accessible surface: 620.153	Positive charged surface: 433.03	Negative charged surface: 187.123	Volume: 318.5
Hydrophobic surface: 562.989	Hydrophilic surface: 57.164

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.