MMsINC Database Search


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MMsINC code: MMs03244162

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)C(C(Nc1cc(ccc1)C)c1ccccc1)C(OC)=O)C

InChI:

InChI=1/C19H21NO4/c1-13-8-7-11-15(12-13)20-17(14-9-5-4-6-10-14)16(18(21)23-2)19(22)24-3/h4-12,16-17,20H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.788 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.99598	SlogP: 3.20592	Reactive groups: 0

Topological Properties
Globularity: 0.0932552	Sterimol/B1: 3.06409	Sterimol/B2: 3.22849	Sterimol/B3: 3.60409
Sterimol/B4: 6.63132	Sterimol/L: 14.4331

Surface and Volume Properties
Accessible surface: 542.67	Positive charged surface: 371.884	Negative charged surface: 170.786	Volume: 318.625
Hydrophobic surface: 481.864	Hydrophilic surface: 60.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.