MMsINC Database Search


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MMsINC code: MMs00746089

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCCOc1cc(ccc1)C)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6877 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.53503	SlogP: 4.63172	Reactive groups: 0

Topological Properties
Globularity: 0.00855765	Sterimol/B1: 1.97349	Sterimol/B2: 2.3798	Sterimol/B3: 2.50693
Sterimol/B4: 8.8528	Sterimol/L: 19.2334

Surface and Volume Properties
Accessible surface: 632.381	Positive charged surface: 430.831	Negative charged surface: 201.55	Volume: 317.75
Hydrophobic surface: 592.467	Hydrophilic surface: 39.914

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.