MMsINC Database Search


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MMsINC code: MMs00060913

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3293 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.4094	SlogP: 4.44972	Reactive groups: 0

Topological Properties
Globularity: 0.19945	Sterimol/B1: 2.59427	Sterimol/B2: 4.06665	Sterimol/B3: 5.59946
Sterimol/B4: 9.87674	Sterimol/L: 13.9186

Surface and Volume Properties
Accessible surface: 594.694	Positive charged surface: 376.261	Negative charged surface: 212.733	Volume: 325.125
Hydrophobic surface: 514.749	Hydrophilic surface: 79.945

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.