MMsINC Database Search


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MMsINC code: MMs02348100

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(Cc1cc(C)c(cc1)C)C(OCc1cc(C)c(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6483 kcal/mol

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

Topological Properties
Globularity: 0.0805994	Sterimol/B1: 2.13589	Sterimol/B2: 3.53296	Sterimol/B3: 4.90286
Sterimol/B4: 6.3745	Sterimol/L: 18.6501

Surface and Volume Properties
Accessible surface: 610.933	Positive charged surface: 369.284	Negative charged surface: 241.649	Volume: 310.75
Hydrophobic surface: 546.065	Hydrophilic surface: 64.868

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.