MMsINC Database Search


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MMsINC code: MMs00058534

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(CC)c2C(OC)=O)cc1

InChI:

InChI=1/C19H19NO3/c1-3-16-18(19(22)23-2)15-11-14(21)9-10-17(15)20(16)12-13-7-5-4-6-8-13/h4-11,21H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3698 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.87163	SlogP: 4.01057	Reactive groups: 0

Topological Properties
Globularity: 0.239982	Sterimol/B1: 2.22589	Sterimol/B2: 2.55862	Sterimol/B3: 6.65578
Sterimol/B4: 9.18373	Sterimol/L: 13.2704

Surface and Volume Properties
Accessible surface: 554.548	Positive charged surface: 341.396	Negative charged surface: 206.888	Volume: 308.75
Hydrophobic surface: 440.777	Hydrophilic surface: 113.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.