MMsINC Database Search


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MMsINC code: MMs00755549

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H21NO3/c1-4-23-20(22)19-14(2)21(3)18-11-10-16(12-17(18)19)24-13-15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9791 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.4094	SlogP: 4.86802	Reactive groups: 0

Topological Properties
Globularity: 0.0534832	Sterimol/B1: 2.47362	Sterimol/B2: 2.72945	Sterimol/B3: 4.63971
Sterimol/B4: 10.202	Sterimol/L: 16.3478

Surface and Volume Properties
Accessible surface: 626.129	Positive charged surface: 389.364	Negative charged surface: 232.084	Volume: 327.75
Hydrophobic surface: 554.368	Hydrophilic surface: 71.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.