MMsINC Database Search


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MMsINC code: MMs02348101

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(Cc1ccc(cc1C)C)C(OCc1ccc(cc1C)C)=O

InChI:

InChI=1/C19H22O3/c1-13-5-7-17(15(3)9-13)11-21-19(20)22-12-18-8-6-14(2)10-16(18)4/h5-10H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9122 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.50701	SlogP: 5.30648	Reactive groups: 0

Topological Properties
Globularity: 0.00879299	Sterimol/B1: 2.41168	Sterimol/B2: 2.51046	Sterimol/B3: 2.51195
Sterimol/B4: 6.59355	Sterimol/L: 18.5626

Surface and Volume Properties
Accessible surface: 604.43	Positive charged surface: 369.593	Negative charged surface: 234.837	Volume: 313.375
Hydrophobic surface: 553.169	Hydrophilic surface: 51.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.