MMsINC Database Search


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MMsINC code: MMs02121373

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C1CC1/C(=N/OC(=O)c1ccc(cc1)C)/C

InChI:

InChI=1/C20H21NO3/c1-13-4-6-16(7-5-13)20(22)24-21-14(2)18-12-19(18)15-8-10-17(23-3)11-9-15/h4-11,18-19H,12H2,1-3H3/b21-14+/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.974 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.5558	SlogP: 4.34002	Reactive groups: 0

Topological Properties
Globularity: 0.0280423	Sterimol/B1: 2.85287	Sterimol/B2: 3.87574	Sterimol/B3: 4.35581
Sterimol/B4: 5.54633	Sterimol/L: 21.0211

Surface and Volume Properties
Accessible surface: 628.35	Positive charged surface: 387.409	Negative charged surface: 240.941	Volume: 329.125
Hydrophobic surface: 550.987	Hydrophilic surface: 77.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.